InBPt3
Alexandria ALEXAlex-ID: agm005809335 · 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
ABC3_7358_spg12
In2BPt6 B
2023-07-02 22:28:25.246962
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809335).
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 agm005809335
data_agm005809335
_cell_length_a 5.06532
_cell_length_b 4.06912
_cell_length_c 9.52594
_cell_angle_alpha 90.04326
_cell_angle_beta 89.60975
_cell_angle_gamma 66.40476
_cell_volume 179.92241
_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
In1 In 0.42666 0.29205 0.07376 1.00000
In2 In 0.01293 0.99438 0.89122 1.00000
B1 B 0.33374 0.83596 0.36235 1.00000
B2 B 0.10569 0.45049 0.60265 1.00000
Pt1 Pt 0.38165 0.30947 0.78412 1.00000
Pt2 Pt 0.16516 0.42078 0.38635 1.00000
Pt3 Pt 0.67044 0.67065 0.22813 1.00000
Pt4 Pt 0.05784 0.97700 0.18085 1.00000
Pt5 Pt 0.76902 0.61583 0.73688 1.00000
Pt6 Pt 0.27429 0.86565 0.57864 1.00000
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