FeCuP6
Alexandria ALEXAlex-ID: agm005802133 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_89_spg12
FeP4 CuP2
2023-07-25 01:36:23.657249
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802133).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005802133
data_agm005802133
_cell_length_a 6.85262
_cell_length_b 6.85262
_cell_length_c 6.79178
_cell_angle_alpha 108.99800
_cell_angle_beta 109.42695
_cell_angle_gamma 110.34690
_cell_volume 244.39561
_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
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
Cu2 Cu 0.50000 0.50000 0.50000 1.00000
P1 P 0.14483 0.65429 0.79912 1.00000
P2 P 0.85517 0.34571 0.20088 1.00000
P3 P 0.85873 0.63709 0.49582 1.00000
P4 P 0.14127 0.36291 0.50418 1.00000
P5 P 0.78674 0.15548 0.65812 1.00000
P6 P 0.21326 0.84452 0.34188 1.00000
P7 P 0.50264 0.87138 0.65812 1.00000
P8 P 0.49736 0.12862 0.34188 1.00000
P9 P 0.63234 0.78647 0.12755 1.00000
P10 P 0.36766 0.21353 0.87245 1.00000
P11 P 0.65892 0.50479 0.87245 1.00000
P12 P 0.34108 0.49521 0.12755 1.00000
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