导航

HEAS Data Platform · 材料科学计算数据库

Cs2ZnBr9

Alexandria ALEX

Alex-ID: agm102054875 · 空间群: P1 (#1)

基础信息

化学式
Cs2ZnBr9
Alex-ID
agm102054875
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
577.44
ų
晶胞参数 a
5.2628
Å
晶胞参数 b
11.0291
Å
晶胞参数 c
10.4615
Å
α 角
107.47
°
β 角
86.66
°
γ 角
93.85
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2ZnBr9
Cs
2.00 · 16.7%
Zn
1.00 · 8.3%
Br
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0857
eV/atom
形成能
-0.7758
eV/atom
校正后总能量
-27.3571
eV
原始总能量
-27.3571
eV

电子结构

间接带隙
0.4478
eV
直接带隙
0.6028
eV
费米能级态密度
0.2459
总磁矩
1.0186
μB

其他信息

原型 ID

AB2C9_1015_spg1

分解产物

CsBr3 ZnBr2 Br

计算时间

2025-05-21 15:52:42

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: agm102054875).

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 agm102054875
data_agm102054875
_cell_length_a     5.26285
_cell_length_b     11.02905
_cell_length_c     10.46147
_cell_angle_alpha  107.47193
_cell_angle_beta   86.65776
_cell_angle_gamma  93.84770
_cell_volume       577.44246
_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 0.26470 0.17194 0.58195 1.00000
  Cs2 Cs 0.26162 0.64598 0.40429 1.00000
  Zn1 Zn 0.62202 0.36460 0.04932 1.00000
  Br1 Br 0.73757 0.21902 0.84562 1.00000
  Br2 Br 0.79376 0.57374 0.13430 1.00000
  Br3 Br 0.79284 0.38654 0.51285 1.00000
  Br4 Br 0.75436 0.62262 0.65581 1.00000
  Br5 Br 0.58752 0.86741 0.18220 1.00000
  Br6 Br 0.73098 0.86029 0.77059 1.00000
  Br7 Br 0.26654 0.30714 0.17635 1.00000
  Br8 Br 0.74779 0.91013 0.50137 1.00000
  Br9 Br 0.44029 0.07057 0.18533 1.00000
获取直接链接