CaGa2Pt
Alexandria ALEXAlex-ID: agm005678744 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_547_spg62
CaGa2Pt
2023-07-11 21:15:23.817540
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678744).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005678744
data_agm005678744
_cell_length_a 5.62401
_cell_length_b 7.13591
_cell_length_c 15.66045
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 628.49205
_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 0.47718 0.25000 0.14167 1.00000
Ca2 Ca 0.97718 0.75000 0.35833 1.00000
Ca3 Ca 0.52282 0.75000 0.85833 1.00000
Ca4 Ca 0.02282 0.25000 0.64167 1.00000
Ca5 Ca 0.74048 0.25000 0.39538 1.00000
Ca6 Ca 0.24048 0.75000 0.10462 1.00000
Ca7 Ca 0.25952 0.75000 0.60462 1.00000
Ca8 Ca 0.75952 0.25000 0.89538 1.00000
Ga1 Ga 0.96058 0.05447 0.21255 1.00000
Ga2 Ga 0.46058 0.94553 0.28745 1.00000
Ga3 Ga 0.03942 0.55447 0.78745 1.00000
Ga4 Ga 0.53942 0.44553 0.71255 1.00000
Ga5 Ga 0.03942 0.94553 0.78745 1.00000
Ga6 Ga 0.53942 0.05447 0.71255 1.00000
Ga7 Ga 0.96058 0.44553 0.21255 1.00000
Ga8 Ga 0.46058 0.55447 0.28745 1.00000
Ga9 Ga 0.74623 0.55615 0.03654 1.00000
Ga10 Ga 0.24623 0.44385 0.46346 1.00000
Ga11 Ga 0.25377 0.05615 0.96346 1.00000
Ga12 Ga 0.75377 0.94385 0.53654 1.00000
Ga13 Ga 0.25377 0.44385 0.96346 1.00000
Ga14 Ga 0.75377 0.55615 0.53654 1.00000
Ga15 Ga 0.74623 0.94385 0.03654 1.00000
Ga16 Ga 0.24623 0.05615 0.46346 1.00000
Pt1 Pt 0.22483 0.25000 0.31842 1.00000
Pt2 Pt 0.72483 0.75000 0.18158 1.00000
Pt3 Pt 0.77517 0.75000 0.68158 1.00000
Pt4 Pt 0.27517 0.25000 0.81842 1.00000
Pt5 Pt 0.98863 0.25000 0.07127 1.00000
Pt6 Pt 0.48863 0.75000 0.42873 1.00000
Pt7 Pt 0.01137 0.75000 0.92873 1.00000
Pt8 Pt 0.51137 0.25000 0.57127 1.00000
