V3Fe3Os
Alexandria ALEXAlex-ID: agm005993887 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_373_spg65
V2Os VFe3
2023-08-06 21:05:05.225795
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993887).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm005993887
data_agm005993887
_cell_length_a 5.68079
_cell_length_b 5.68079
_cell_length_c 5.47416
_cell_angle_alpha 89.99758
_cell_angle_beta 89.99759
_cell_angle_gamma 96.39311
_cell_volume 175.55984
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V1 V 0.31252 0.31252 0.49998 1.00000
V2 V 0.23321 0.76679 0.50000 1.00000
V3 V 0.76679 0.23321 0.50000 1.00000
V4 V 0.25557 0.74443 1.00000 1.00000
V5 V 0.74443 0.25557 0.00000 1.00000
V6 V 0.68748 0.68748 0.50002 1.00000
Fe1 Fe 0.99999 0.99999 0.75917 1.00000
Fe2 Fe 0.50000 0.00001 0.25262 1.00000
Fe3 Fe 0.00001 0.50000 0.25262 1.00000
Fe4 Fe 0.50000 0.99999 0.74738 1.00000
Fe5 Fe 0.99999 0.50000 0.74738 1.00000
Fe6 Fe 0.00001 0.00001 0.24083 1.00000
Os1 Os 0.31036 0.31036 0.99996 1.00000
Os2 Os 0.68964 0.68964 0.00004 1.00000
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