Ca2B5Pt3
Alexandria ALEXAlex-ID: agm002137451 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_12_spg5
CaBPt2 Ca3B2Pt7 CaB6
2018-06-01 18:29:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002137451).
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 agm002137451
data_agm002137451
_cell_length_a 4.04387
_cell_length_b 5.95904
_cell_length_c 7.10572
_cell_angle_alpha 82.18565
_cell_angle_beta 72.72693
_cell_angle_gamma 68.88766
_cell_volume 152.45203
_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 0.39761 0.40731 0.25447 1.00000
Ca2 Ca 0.05372 0.59234 0.74983 1.00000
B1 B 0.74069 0.50015 0.50253 1.00000
B2 B 0.55897 0.03458 0.87739 1.00000
B3 B 0.46648 0.95848 0.12013 1.00000
B4 B 0.07322 0.97038 0.30946 1.00000
B5 B 0.40902 0.01701 0.68411 1.00000
Pt1 Pt 0.00779 0.02075 0.99616 1.00000
Pt2 Pt 0.58101 0.82924 0.41147 1.00000
Pt3 Pt 0.87790 0.16974 0.59441 1.00000
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