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ZnBrCl

Alexandria ALEX

Alex-ID: agm080244155 · 空间群: R-3 (#148)

基础信息

化学式
ZnBrCl
Alex-ID
agm080244155
元素数
3
位点数
18
空间群
R-3 (#148)
晶系
trigonal
体积
645.21
ų
晶胞参数 a
9.7916
Å
晶胞参数 b
9.2958
Å
晶胞参数 c
9.3001
Å
α 角
108.12
°
β 角
110.49
°
γ 角
110.55
°

组成

元素组成(原子分数)
组成信息
化学式
ZnBrCl
Zn
6.00 · 33.3%
Br
6.00 · 33.3%
Cl
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0156
eV/atom
形成能
-1.2000
eV/atom
校正后总能量
-46.8289
eV
原始总能量
-46.8289
eV

电子结构

间接带隙
3.8851
eV
直接带隙
3.9746
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_125_spg148

分解产物

ZnBr2 ZnCl2

计算时间

2025-02-04 13:29:27

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: agm080244155).

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 agm080244155
data_agm080244155
_cell_length_a     9.79163
_cell_length_b     9.29583
_cell_length_c     9.30006
_cell_angle_alpha  108.12024
_cell_angle_beta   110.49476
_cell_angle_gamma  110.55472
_cell_volume       645.20516
_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
  Zn1 Zn 0.94023 0.62102 0.44791 1.00000
  Zn2 Zn 0.05977 0.37898 0.55209 1.00000
  Zn3 Zn 0.50835 0.44821 0.82793 1.00000
  Zn4 Zn 0.49165 0.55179 0.17207 1.00000
  Zn5 Zn 0.68035 0.17166 0.62081 1.00000
  Zn6 Zn 0.31965 0.82834 0.37919 1.00000
  Br1 Br 0.29470 0.35697 0.53294 1.00000
  Br2 Br 0.70530 0.64303 0.46706 1.00000
  Br3 Br 0.23823 0.53352 0.17571 1.00000
  Br4 Br 0.76177 0.46648 0.82429 1.00000
  Br5 Br 0.06226 0.82523 0.35561 1.00000
  Br6 Br 0.93774 0.17477 0.64439 1.00000
  Cl1 Cl 0.46637 0.04947 0.33177 1.00000
  Cl2 Cl 0.53363 0.95053 0.66823 1.00000
  Cl3 Cl 0.86715 0.33200 0.28397 1.00000
  Cl4 Cl 0.13285 0.66800 0.71603 1.00000
  Cl5 Cl 0.58312 0.71662 0.04656 1.00000
  Cl6 Cl 0.41688 0.28338 0.95344 1.00000
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