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CsCuBiBr6

Alexandria ALEX

Alex-ID: agm005095331 · 空间群: P1 (#1)

基础信息

化学式
CsCuBiBr6
Alex-ID
agm005095331
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
368.76
ų
晶胞参数 a
7.1517
Å
晶胞参数 b
7.9506
Å
晶胞参数 c
8.0064
Å
α 角
99.44
°
β 角
93.87
°
γ 角
55.24
°

组成

元素组成(原子分数)
组成信息
化学式
CsCuBiBr6
Cs
1.00 · 11.1%
Cu
1.00 · 11.1%
Bi
1.00 · 11.1%
Br
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0363
eV/atom
形成能
-0.8125
eV/atom
校正后总能量
-26.2466
eV
原始总能量
-26.2466
eV

电子结构

间接带隙
0.3156
eV
直接带隙
0.5461
eV
费米能级态密度
0.7503
总磁矩
1.0341
μB

其他信息

原型 ID

ABCD6_124_spg1

分解产物

CuBr2 Cs3Bi2Br9 BiBr3

计算时间

2022-12-14 22:17:42.875070

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005095331).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005095331
data_agm005095331
_cell_length_a     7.15174
_cell_length_b     7.95059
_cell_length_c     8.00638
_cell_angle_alpha  99.44001
_cell_angle_beta   93.87235
_cell_angle_gamma  55.24090
_cell_volume       368.75689
_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
  Cs1 Cs 0.90529 0.05535 0.00112 1.00000
  Cu1 Cu 0.34006 0.31975 0.51227 1.00000
  Bi1 Bi 0.64088 0.67504 0.49489 1.00000
  Br1 Br 0.07131 0.35618 0.29279 1.00000
  Br2 Br 0.35008 0.00900 0.73945 1.00000
  Br3 Br 0.61347 0.38296 0.65779 1.00000
  Br4 Br 0.03585 0.58355 0.71565 1.00000
  Br5 Br 0.39313 0.63002 0.23114 1.00000
  Br6 Br 0.64968 0.98820 0.35482 1.00000
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