Ba(InP)2
Alexandria ALEXAlex-ID: agm005248348 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1257_spg11
Ba(InP)2
2022-12-12 20:10:25.824584
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248348).
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 agm005248348
data_agm005248348
_cell_length_a 4.23853
_cell_length_b 10.12377
_cell_length_c 13.20902
_cell_angle_alpha 85.33958
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 564.92331
_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
Ba1 Ba 0.25000 0.44487 0.84377 1.00000
Ba2 Ba 0.75000 0.55513 0.15623 1.00000
Ba3 Ba 0.25000 0.84351 0.40631 1.00000
Ba4 Ba 0.75000 0.15649 0.59369 1.00000
In1 In 0.75000 0.55047 0.59565 1.00000
In2 In 0.25000 0.44953 0.40435 1.00000
In3 In 0.25000 0.04351 0.83662 1.00000
In4 In 0.75000 0.95649 0.16338 1.00000
In5 In 0.75000 0.18898 0.03352 1.00000
In6 In 0.25000 0.81102 0.96648 1.00000
In7 In 0.75000 0.77070 0.71820 1.00000
In8 In 0.25000 0.22930 0.28180 1.00000
P1 P 0.75000 0.20157 0.83468 1.00000
P2 P 0.25000 0.79843 0.16532 1.00000
P3 P 0.25000 0.38980 0.60391 1.00000
P4 P 0.75000 0.61020 0.39609 1.00000
P5 P 0.25000 0.91977 0.66269 1.00000
P6 P 0.75000 0.08023 0.33731 1.00000
P7 P 0.75000 0.67377 0.91092 1.00000
P8 P 0.25000 0.32623 0.08908 1.00000
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