Ca2Fe
Alexandria ALEXAlex-ID: agm005444408 · 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
AB2_2738_spg12
Fe Ca
2023-03-19 06:36:35.873750
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005444408).
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 agm005444408
data_agm005444408
_cell_length_a 7.42029
_cell_length_b 7.42029
_cell_length_c 6.91720
_cell_angle_alpha 75.82135
_cell_angle_beta 75.82135
_cell_angle_gamma 27.61707
_cell_volume 170.84556
_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
Ca1 Ca 0.85132 0.85132 0.08725 1.00000
Ca2 Ca 0.11852 0.11852 0.43532 1.00000
Ca3 Ca 0.14868 0.14868 0.91275 1.00000
Ca4 Ca 0.88148 0.88148 0.56468 1.00000
Fe1 Fe 0.49736 0.49736 0.83007 1.00000
Fe2 Fe 0.50264 0.50264 0.16993 1.00000
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