CaGa2Pt3
Alexandria ALEXAlex-ID: agm034794756 · 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
AB2C3_326_spg12
CaGa2Pt3
2025-04-13 13:27:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034794756).
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 agm034794756
data_agm034794756
_cell_length_a 8.57646
_cell_length_b 8.57646
_cell_length_c 10.05372
_cell_angle_alpha 73.65607
_cell_angle_beta 106.34393
_cell_angle_gamma 152.26419
_cell_volume 329.38933
_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 0.16455 0.83545 0.20716 1.00000
Ca2 Ca 0.83545 0.16455 0.79284 1.00000
Ca3 Ca 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.19251 0.80749 0.62458 1.00000
Ga2 Ga 0.80749 0.19251 0.37542 1.00000
Ga3 Ga 0.46189 0.53811 0.71622 1.00000
Ga4 Ga 0.53811 0.46189 0.28378 1.00000
Ga5 Ga 0.36044 0.63956 0.04884 1.00000
Ga6 Ga 0.63956 0.36044 0.95116 1.00000
Pt1 Pt 0.03863 0.96137 0.83864 1.00000
Pt2 Pt 0.96137 0.03863 0.16136 1.00000
Pt3 Pt 0.21772 0.78228 0.89021 1.00000
Pt4 Pt 0.78228 0.21772 0.10979 1.00000
Pt5 Pt 0.61620 0.38380 0.69348 1.00000
Pt6 Pt 0.38380 0.61620 0.30652 1.00000
Pt7 Pt 0.50000 0.50000 0.00000 1.00000
Pt8 Pt 0.32255 0.67745 0.54180 1.00000
Pt9 Pt 0.67745 0.32255 0.45820 1.00000
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