CaFe5P
Alexandria ALEXAlex-ID: agm006214031 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_322_spg14
Ca(FeP)2 Ca3P2 Fe
2023-11-25 23:04:06.685401
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006214031).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006214031
data_agm006214031
_cell_length_a 10.17918
_cell_length_b 6.29173
_cell_length_c 7.87007
_cell_angle_alpha 49.87473
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 385.40493
_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
P1 P 0.27049 0.05055 0.29045 1.00000
P2 P 0.77049 0.94945 0.20955 1.00000
P3 P 0.72951 0.94945 0.70955 1.00000
P4 P 0.22951 0.05055 0.79045 1.00000
Ca1 Ca 0.06679 0.27418 0.39529 1.00000
Ca2 Ca 0.56679 0.72582 0.10471 1.00000
Ca3 Ca 0.93321 0.72582 0.60471 1.00000
Ca4 Ca 0.43321 0.27418 0.89529 1.00000
Fe1 Fe 0.19325 0.53159 0.56689 1.00000
Fe2 Fe 0.69325 0.46841 0.93311 1.00000
Fe3 Fe 0.80675 0.46841 0.43311 1.00000
Fe4 Fe 0.30675 0.53159 0.06689 1.00000
Fe5 Fe 0.42018 0.70575 0.43688 1.00000
Fe6 Fe 0.92018 0.29425 0.06312 1.00000
Fe7 Fe 0.57982 0.29425 0.56312 1.00000
Fe8 Fe 0.07982 0.70575 0.93688 1.00000
Fe9 Fe 0.64812 0.69374 0.52718 1.00000
Fe10 Fe 0.14812 0.30626 0.97282 1.00000
Fe11 Fe 0.35188 0.30626 0.47282 1.00000
Fe12 Fe 0.85188 0.69374 0.02718 1.00000
Fe13 Fe 0.98893 0.83652 0.19261 1.00000
Fe14 Fe 0.48893 0.16348 0.30739 1.00000
Fe15 Fe 0.01107 0.16348 0.80739 1.00000
Fe16 Fe 0.51107 0.83652 0.69261 1.00000
Fe17 Fe 0.23040 0.80406 0.16582 1.00000
Fe18 Fe 0.73040 0.19594 0.33418 1.00000
Fe19 Fe 0.76960 0.19594 0.83418 1.00000
Fe20 Fe 0.26960 0.80406 0.66582 1.00000
