Ca2Ag3Pt
Alexandria ALEXAlex-ID: agm015940949 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_194_spg69
CaAg2 Ca2AgPt2 Ca2Ag7
2025-04-13 12:57:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015940949).
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 agm015940949
data_agm015940949
_cell_length_a 9.38541
_cell_length_b 8.83763
_cell_length_c 5.92563
_cell_angle_alpha 76.11679
_cell_angle_beta 66.08208
_cell_angle_gamma 37.80113
_cell_volume 272.53214
_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 0.25000 0.25000 0.25000 1.00000
Ca2 Ca 0.25626 0.74374 0.74374 1.00000
Ca3 Ca 0.75000 0.75000 0.75000 1.00000
Ca4 Ca 0.74374 0.25626 0.25626 1.00000
Ag1 Ag 0.83516 0.33285 0.66715 1.00000
Ag2 Ag 0.66715 0.16484 0.83516 1.00000
Ag3 Ag 0.16484 0.66715 0.33285 1.00000
Ag4 Ag 0.33285 0.83516 0.16484 1.00000
Ag5 Ag 0.16875 0.16875 0.83125 1.00000
Ag6 Ag 0.83125 0.83125 0.16875 1.00000
Pt1 Pt 0.66324 0.66324 0.33676 1.00000
Pt2 Pt 0.33676 0.33676 0.66324 1.00000
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