导航

HEAS Data Platform · 材料科学计算数据库

ZnIBr

Alexandria ALEX

Alex-ID: agm002032016 · 空间群: P1 (#1)

基础信息

化学式
ZnIBr
Alex-ID
agm002032016
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
266.01
ų
晶胞参数 a
6.6606
Å
晶胞参数 b
6.9720
Å
晶胞参数 c
7.4545
Å
α 角
93.45
°
β 角
113.31
°
γ 角
118.43
°

组成

元素组成(原子分数)
组成信息
化学式
ZnIBr
I
2.00 · 33.3%
Zn
2.00 · 33.3%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0331
eV/atom
形成能
-0.7071
eV/atom
校正后总能量
-13.2450
eV
原始总能量
-13.2450
eV

电子结构

间接带隙
3.2022
eV
直接带隙
3.2797
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6523_spg5

分解产物

ZnI2 ZnBr2

计算时间

2021-11-19 06:37:21

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: agm002032016).

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 agm002032016
data_agm002032016
_cell_length_a     6.66059
_cell_length_b     6.97200
_cell_length_c     7.45449
_cell_angle_alpha  93.45128
_cell_angle_beta   113.30512
_cell_angle_gamma  118.43227
_cell_volume       266.00678
_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
  I1 I 0.13727 0.88864 0.95701 1.00000
  I2 I 0.62684 0.16534 0.63266 1.00000
  Zn1 Zn 0.08952 0.48349 0.94414 1.00000
  Zn2 Zn 0.53972 0.21006 0.94551 1.00000
  Br1 Br 0.99021 0.37278 0.22438 1.00000
  Br2 Br 0.48841 0.54449 0.96657 1.00000
获取直接链接