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The structure, with a total of 116 atoms (four molecules). Cr atoms are shown as dark gray circles. The Fe atom is surrounded by 12 nearest Cr neighbors, of which eight are visible. Each of these nine atoms are marked with a circle. Some C atoms are hidden from view behind the Fe atom.
Ab initio properties of Fe and Cr carbides obtained in the present study. Lattice parameters , , and (unit Ångstrom), cohesive energy (eV), formation energy (eV), bulk modulus (gigapascal), and pressure derivative of bulk modulus are shown. The average magnetic moments per iron atom (unit: Bohr magneton ) are also shown.
As in Table I, but for Cr–C compounds. SP indicates spin-polarized calculations. The string indicates that a Cr atom at site has been replaced by a Fe atom.
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