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CsH2RhBr8

Alexandria ALEX

Alex-ID: agm007543473 · 空间群: P-1 (#2)

基础信息

化学式
CsH2RhBr8
Alex-ID
agm007543473
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
433.32
ų
晶胞参数 a
9.0970
Å
晶胞参数 b
8.2314
Å
晶胞参数 c
10.2752
Å
α 角
58.21
°
β 角
63.68
°
γ 角
41.70
°

组成

元素组成(原子分数)
组成信息
化学式
CsH2RhBr8
Cs
1.00 · 8.3%
H
2.00 · 16.7%
Rh
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0633
eV/atom
形成能
-0.4992
eV/atom
校正后总能量
-34.0608
eV
原始总能量
-34.0608
eV

电子结构

间接带隙
0.7402
eV
直接带隙
0.7629
eV
费米能级态密度
-0.4125
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_452_spg2

分解产物

CsBr3 HBr RhBr3

计算时间

2024-03-15 09:31:41.071600

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: agm007543473).

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 agm007543473
data_agm007543473
_cell_length_a     9.09698
_cell_length_b     8.23139
_cell_length_c     10.27515
_cell_angle_alpha  58.21478
_cell_angle_beta   63.67871
_cell_angle_gamma  41.69514
_cell_volume       433.32336
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.27403 0.23569 0.68715 1.00000
  H2 H 0.72597 0.76431 0.31285 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.05892 0.20503 0.06288 1.00000
  Br2 Br 0.39768 0.70177 0.02416 1.00000
  Br3 Br 0.94428 0.79560 0.28387 1.00000
  Br4 Br 0.94108 0.79497 0.93712 1.00000
  Br5 Br 0.60232 0.29823 0.97584 1.00000
  Br6 Br 0.05572 0.20440 0.71613 1.00000
  Br7 Br 0.58209 0.71493 0.34037 1.00000
  Br8 Br 0.41791 0.28507 0.65963 1.00000
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