X-ray DB: X-ray Reference Data in SQLite

XrayDB provides atomic data, characteristic X-ray energies, and X-ray cross sections for the elements in an SQLite3 database, xraydb.sqlite. This file can be used directly with SQLite [Hipp (2012)] or from the many programming language that have interfaces to SQLite. Some of the components of the database hold arrays of numbers, which are stored as JSON-encoded strings, and will need to be decoded from JSON to be used.

A Python module providing an interface to this database is also provided here.

The current version of the XrayDB database is 9.2, and the Python module is version 4.5.4.

Values in XrayDB use the most common SI units for X-ray work: Cross sections are in cm^2/gr, and energies are in eV. Energy-dependent data for cross-sections are typically most reliable between about 250 eV to about 250,000 eV. Elements from Z=1 to 92 are supported, with some data are included for elements between Z=93 and Z=98.

Some useful resources using this library include:

The project began with the data from the compilation of basic atomic properties and X-ray absorption edge energies, emission energies, and absorption cross sections from [Elam, Ravel, and Sieber (2002)], who assembled data from a several sources. More data has been added from other sources. Energy widths of core holes for excited electronic levels from [Keski-Rahkonen and Krause (1974)] and [Krause and Oliver (1979)]. Elastic X-ray scattering data, \(f_0(q)\) is taken from [Waasmaier and Kirfel (1995)]. Resonant scattering cross sections \(f'(E)\) and \(f''(E)\) and absorption cross sections from [Chantler (2000)] as from the FFAST webpage (but on a finer energy grid, data from [Chantler (2016)]) are also included.

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