Cr7Fe2Mo3
Alexandria ALEXAlex-ID: agm024377902 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_3_spg166
CrFe3Mo2 Cr Mo
2024-10-15 09:52:43.494993
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024377902).
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 agm024377902
data_agm024377902
_cell_length_a 8.31826
_cell_length_b 8.31826
_cell_length_c 8.31826
_cell_angle_alpha 33.13939
_cell_angle_beta 33.13939
_cell_angle_gamma 33.13939
_cell_volume 153.11105
_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
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
Cr2 Cr 0.41333 0.41333 0.92091 1.00000
Cr3 Cr 0.41333 0.92091 0.41333 1.00000
Cr4 Cr 0.92091 0.41333 0.41333 1.00000
Cr5 Cr 0.58667 0.58667 0.07909 1.00000
Cr6 Cr 0.07909 0.58667 0.58667 1.00000
Cr7 Cr 0.58667 0.07909 0.58667 1.00000
Fe1 Fe 0.66658 0.66658 0.66658 1.00000
Fe2 Fe 0.33342 0.33342 0.33342 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.85652 0.85652 0.85652 1.00000
Mo3 Mo 0.14348 0.14348 0.14348 1.00000
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