Ca4GaPt
Alexandria ALEXAlex-ID: agm005801136 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1160_spg15
Ca8Ga7 Ca5Pt2 Ca28Ga11
2023-07-27 08:23:43.103485
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005801136).
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 agm005801136
data_agm005801136
_cell_length_a 6.61544
_cell_length_b 8.28602
_cell_length_c 8.28602
_cell_angle_alpha 111.27139
_cell_angle_beta 107.13049
_cell_angle_gamma 107.13049
_cell_volume 361.06135
_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 0.78040 0.64580 0.76705 1.00000
Ca2 Ca 0.08295 0.94594 0.29425 1.00000
Ca3 Ca 0.71960 0.23295 0.35420 1.00000
Ca4 Ca 0.41705 0.70575 0.05406 1.00000
Ca5 Ca 0.58295 0.29425 0.94594 1.00000
Ca6 Ca 0.28040 0.76705 0.64580 1.00000
Ca7 Ca 0.91705 0.05406 0.70575 1.00000
Ca8 Ca 0.21960 0.35420 0.23295 1.00000
Ga1 Ga 0.75000 0.63565 0.36435 1.00000
Ga2 Ga 0.25000 0.36435 0.63565 1.00000
Pt1 Pt 0.25000 0.99411 0.00589 1.00000
Pt2 Pt 0.75000 0.00589 0.99411 1.00000
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