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CsBe2SnBr8

Alexandria ALEX

Alex-ID: agm004893085 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CsBe2SnBr8
Alex-ID
agm004893085
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
406.85
ų
晶胞参数 a
6.6370
Å
晶胞参数 b
6.6370
Å
晶胞参数 c
11.3326
Å
α 角
72.97
°
β 角
72.97
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsBe2SnBr8
Cs
1.00 · 8.3%
Be
2.00 · 16.7%
Sn
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0817
eV/atom
形成能
-0.9901
eV/atom
校正后总能量
-37.5760
eV
原始总能量
-37.5760
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7381
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_323_spg148

分解产物

Cs2SnBr6 BeBr2 SnBr2

计算时间

2022-08-10 08:15:20.222253

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: agm004893085).

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 agm004893085
data_agm004893085
_cell_length_a     6.63696
_cell_length_b     6.63696
_cell_length_c     11.33258
_cell_angle_alpha  72.97274
_cell_angle_beta   72.97274
_cell_angle_gamma  60.00000
_cell_volume       406.84963
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.25810 0.25810 0.22569 1.00000
  Be2 Be 0.74190 0.74190 0.77431 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.19150 0.19150 0.42549 1.00000
  Br2 Br 0.59501 0.28628 0.15976 1.00000
  Br3 Br 0.80850 0.80850 0.57451 1.00000
  Br4 Br 0.95896 0.59501 0.15976 1.00000
  Br5 Br 0.04104 0.40499 0.84024 1.00000
  Br6 Br 0.28628 0.95896 0.15976 1.00000
  Br7 Br 0.71372 0.04104 0.84024 1.00000
  Br8 Br 0.40499 0.71372 0.84024 1.00000
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