Cd2AsBr
Alexandria ALEXAlex-ID: agm071022500 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_11071_spg212
Cd4As2Br3 Cd3As2 Cd
2024-08-05 17:36:44.493769
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071022500).
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 agm071022500
data_agm071022500
_cell_length_a 11.79380
_cell_length_b 11.79380
_cell_length_c 11.79380
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1640.44288
_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
Cd1 Cd 0.19418 0.60808 0.37252 1.00000
Cd2 Cd 0.30582 0.39192 0.87252 1.00000
Cd3 Cd 0.80582 0.10808 0.12748 1.00000
Cd4 Cd 0.69418 0.89192 0.62748 1.00000
Cd5 Cd 0.37252 0.19418 0.60808 1.00000
Cd6 Cd 0.87252 0.30582 0.39192 1.00000
Cd7 Cd 0.12748 0.80582 0.10808 1.00000
Cd8 Cd 0.62748 0.69418 0.89192 1.00000
Cd9 Cd 0.60808 0.37252 0.19418 1.00000
Cd10 Cd 0.39192 0.87252 0.30582 1.00000
Cd11 Cd 0.10808 0.12748 0.80582 1.00000
Cd12 Cd 0.89192 0.62748 0.69418 1.00000
Cd13 Cd 0.85808 0.94418 0.37748 1.00000
Cd14 Cd 0.64192 0.05582 0.87748 1.00000
Cd15 Cd 0.35808 0.55582 0.62252 1.00000
Cd16 Cd 0.14192 0.44418 0.12252 1.00000
Cd17 Cd 0.44418 0.12252 0.14192 1.00000
Cd18 Cd 0.55582 0.62252 0.35808 1.00000
Cd19 Cd 0.05582 0.87748 0.64192 1.00000
Cd20 Cd 0.94418 0.37748 0.85808 1.00000
Cd21 Cd 0.62252 0.35808 0.55582 1.00000
Cd22 Cd 0.12252 0.14192 0.44418 1.00000
Cd23 Cd 0.37748 0.85808 0.94418 1.00000
Cd24 Cd 0.87748 0.64192 0.05582 1.00000
As1 As 0.12500 0.29611 0.95389 1.00000
As2 As 0.37500 0.70389 0.45389 1.00000
As3 As 0.87500 0.79611 0.54611 1.00000
As4 As 0.62500 0.20389 0.04611 1.00000
As5 As 0.95389 0.12500 0.29611 1.00000
As6 As 0.45389 0.37500 0.70389 1.00000
As7 As 0.54611 0.87500 0.79611 1.00000
As8 As 0.04611 0.62500 0.20389 1.00000
As9 As 0.29611 0.95389 0.12500 1.00000
As10 As 0.70389 0.45389 0.37500 1.00000
As11 As 0.79611 0.54611 0.87500 1.00000
As12 As 0.20389 0.04611 0.62500 1.00000
Br1 Br 0.12500 0.61809 0.63191 1.00000
Br2 Br 0.37500 0.38191 0.13191 1.00000
Br3 Br 0.87500 0.11809 0.86809 1.00000
Br4 Br 0.62500 0.88191 0.36809 1.00000
Br5 Br 0.63191 0.12500 0.61809 1.00000
Br6 Br 0.13191 0.37500 0.38191 1.00000
Br7 Br 0.86809 0.87500 0.11809 1.00000
Br8 Br 0.36809 0.62500 0.88191 1.00000
Br9 Br 0.61809 0.63191 0.12500 1.00000
Br10 Br 0.38191 0.13191 0.37500 1.00000
Br11 Br 0.11809 0.86809 0.87500 1.00000
Br12 Br 0.88191 0.36809 0.62500 1.00000
