Crystal structure library gets a 'data lift'

Mar 06, 2006
Crystal structure library gets a 'data lift'
Image credit: NIST

Much of science these days depends on "black (or beige) boxes," scientific instruments that invisibly analyze data and then, voilá, identify the chemistry and/or structure of a sample. While scientists and engineers may be glad that the data crunching is invisible, the quality of the data used is critically important to something that they do care deeply about--getting an accurate answer.

Through two years of meticulous evaluation studies, the National Institute of Standards and Technology (NIST) has helped ensure that "black boxes" that identify crystal structures will have the best possible data. The NIST Structural Database is a compilation of chemical data and three-dimensional crystal structures for approximately 20,000 materials, primarily metals, alloys and intermetallics. (Intermetallic materials are compounds of two or more metals with mechanical properties often resembling a cross between metals and ceramics.)

While the database has been available previously, this latest upgrade features a re-evaluation of all 20,000 crystal structures to ensure that the highest quality data are included. The upgrade efforts include improved standardization of the data provided for each structure and additional data fields for each entry. The structure data provided can be imported into Virtual Reality Modeling Language (VRML) players that allow researchers to view the structures in three dimensions and to rotate them in space.

The database is typically licensed by software companies and instrument manufacturers. For example, the database may be incorporated into software used to identify chemical compositions and/or crystalline structures using electron diffraction. Diffraction instruments work by aiming a beam of radiation (such as X-rays, electrons, neutrons, etc.) at a sample and then analyzing the resulting scattering patterns produced.

Source: NIST

Explore further: Better thermal-imaging lens from waste sulfur

add to favorites email to friend print save as pdf

Related Stories

Unlocking secrets of new solar material

Apr 16, 2014

(Phys.org) —A new solar material that has the same crystal structure as a mineral first found in the Ural Mountains in 1839 is shooting up the efficiency charts faster than almost anything researchers have ...

Physicists create new nanoparticle for cancer therapy

Apr 16, 2014

A University of Texas at Arlington physicist working to create a luminescent nanoparticle to use in security-related radiation detection may have instead happened upon an advance in photodynamic cancer therapy.

Recommended for you

Better thermal-imaging lens from waste sulfur

2 hours ago

Sulfur left over from refining fossil fuels can be transformed into cheap, lightweight, plastic lenses for infrared devices, including night-vision goggles, a University of Arizona-led international team ...

Robotics goes micro-scale

14 hours ago

(Phys.org) —The development of light-driven 'micro-robots' that can autonomously investigate and manipulate the nano-scale environment in a microscope comes a step closer, thanks to new research from the ...

User comments : 0

More news stories

Better thermal-imaging lens from waste sulfur

Sulfur left over from refining fossil fuels can be transformed into cheap, lightweight, plastic lenses for infrared devices, including night-vision goggles, a University of Arizona-led international team ...

Robotics goes micro-scale

(Phys.org) —The development of light-driven 'micro-robots' that can autonomously investigate and manipulate the nano-scale environment in a microscope comes a step closer, thanks to new research from the ...

Hackathon team's GoogolPlex gives Siri extra powers

(Phys.org) —Four freshmen at the University of Pennsylvania have taken Apple's personal assistant Siri to behave as a graduate-level executive assistant which, when asked, is capable of adjusting the temperature ...

Deadly human pathogen Cryptococcus fully sequenced

Within each strand of DNA lies the blueprint for building an organism, along with the keys to its evolution and survival. These genetic instructions can give valuable insight into why pathogens like Cryptococcus ne ...