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Zn2H3Br4

Alexandria ALEX

Alex-ID: agm005659076 · 空间群: P-1 (#2)

基础信息

化学式
Zn2H3Br4
Alex-ID
agm005659076
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
247.37
ų
晶胞参数 a
13.2543
Å
晶胞参数 b
8.5767
Å
晶胞参数 c
10.2770
Å
α 角
119.39
°
β 角
55.01
°
γ 角
164.39
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2H3Br4
Zn
2.00 · 22.2%
H
3.00 · 33.3%
Br
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.3480
eV/atom
形成能
-0.2462
eV/atom
校正后总能量
-21.1831
eV
原始总能量
-21.1831
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
2.9376
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_969_spg2

分解产物

Zn(HBr)2 ZnBr2

计算时间

2023-06-27 05:58:25.755279

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: agm005659076).

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 agm005659076
data_agm005659076
_cell_length_a     13.25427
_cell_length_b     8.57673
_cell_length_c     10.27701
_cell_angle_alpha  119.39127
_cell_angle_beta   55.00968
_cell_angle_gamma  164.38717
_cell_volume       247.36535
_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 0.48117 0.28064 0.34524 1.00000
  Zn2 Zn 0.51882 0.71935 0.65475 1.00000
  H1 H 0.53006 0.92218 0.65724 1.00000
  H2 H 0.00001 0.00002 0.99999 1.00000
  H3 H 0.46996 0.07782 0.34277 1.00000
  Br1 Br 0.47047 0.27663 0.11256 1.00000
  Br2 Br 0.52952 0.72335 0.88745 1.00000
  Br3 Br 0.91669 0.70264 0.60428 1.00000
  Br4 Br 0.08331 0.29736 0.39572 1.00000
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