CaPt
Alexandria ALEXAlex-ID: agm005449964 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_64_spg8
Ca2Pt3 Ca3Pt2
2023-03-22 16:41:55.804328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005449964).
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 agm005449964
data_agm005449964
_cell_length_a 6.80474
_cell_length_b 6.80474
_cell_length_c 6.80474
_cell_angle_alpha 143.92704
_cell_angle_beta 130.20336
_cell_angle_gamma 63.01415
_cell_volume 140.07180
_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 0.77264 0.70356 0.06908 1.00000
Ca2 Ca 0.36551 0.29644 0.06908 1.00000
Ca3 Ca 0.30461 0.00000 0.30461 1.00000
Pt1 Pt 0.16662 0.61791 0.54870 1.00000
Pt2 Pt 0.93079 0.38209 0.54870 1.00000
Pt3 Pt 0.79569 0.00000 0.79569 1.00000
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