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0038420308
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note
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Hexagonal Mn is theoretically more stable than body-centered-cubic (bcc) Mn by 0.138 eV/atom. The calculated lattice constant a for bcc Mn was 1.207 Å, and for hexagonal a = 2.43 Å and c/a= 1.59.
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27
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0003438120
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International Center for Diffraction Data, 1601 Park Lane, Swarthmore, Pennsylvania 19081-2389
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JCPDS-Powder Diffraction File, International Center for Diffraction Data, 1601 Park Lane, Swarthmore, Pennsylvania 19081-2389.
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JCPDS-Powder Diffraction File
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28
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0038758305
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note
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2 molecule was also created in order to calculate energies of formation, The intramolecular distance in the molecule was found to be 1.223 Å, in good agreement with the experimental value.
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29
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0038420311
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note
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The most stable structure of CrN is actually an orthorhombic structure, but the NaCl-structure has also been reported in the literature, indicating that the energy difference between these two structures is not large. No stable mononitride is reported for MnN.
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