CaFe2C3
Alexandria ALEXAlex-ID: agm005689934 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1009_spg63
Ca(FeC)2 C
2023-08-07 08:42:26.298931
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689934).
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 agm005689934
data_agm005689934
_cell_length_a 4.84506
_cell_length_b 6.59741
_cell_length_c 5.67869
_cell_angle_alpha 125.51342
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 147.75233
_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 0.75000 0.28298 0.56597 1.00000
Ca2 Ca 0.25000 0.71702 0.43403 1.00000
Fe1 Fe 0.50000 0.19005 1.00000 1.00000
Fe2 Fe 0.50000 0.80995 0.00000 1.00000
Fe3 Fe 0.00000 0.80995 0.00000 1.00000
Fe4 Fe 0.00000 0.19005 1.00000 1.00000
C1 C 0.25000 0.54478 0.88176 1.00000
C2 C 0.75000 0.45522 0.11824 1.00000
C3 C 0.75000 0.66302 0.11824 1.00000
C4 C 0.25000 0.33698 0.88176 1.00000
C5 C 0.25000 0.07453 0.14906 1.00000
C6 C 0.75000 0.92547 0.85094 1.00000
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