导航

HEAS Data Platform · 材料科学计算数据库

ZnI2

Alexandria ALEX

Alex-ID: agm071237207 · 空间群: P1 (#1)

基础信息

化学式
ZnI2
Alex-ID
agm071237207
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
544.46
ų
晶胞参数 a
4.2144
Å
晶胞参数 b
7.6685
Å
晶胞参数 c
18.5056
Å
α 角
113.48
°
β 角
95.99
°
γ 角
90.91
°

组成

元素组成(原子分数)
组成信息
化学式
ZnI2
Zn
4.00 · 33.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-0.5822
eV/atom
校正后总能量
-24.5004
eV
原始总能量
-24.5004
eV

电子结构

间接带隙
2.5574
eV
直接带隙
2.5574
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_75_spg62

分解产物

ZnI2

计算时间

2025-01-08 02:15:47

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: agm071237207).

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 agm071237207
data_agm071237207
_cell_length_a     4.21437
_cell_length_b     7.66852
_cell_length_c     18.50561
_cell_angle_alpha  113.48202
_cell_angle_beta   95.99054
_cell_angle_gamma  90.90598
_cell_volume       544.45925
_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 0.10563 0.28218 0.41485 1.00000
  Zn2 Zn 0.17984 0.19650 0.58217 1.00000
  Zn3 Zn 0.90273 0.46219 0.08623 1.00000
  Zn4 Zn 0.81224 0.05866 0.91677 1.00000
  I1 I 0.88249 0.09954 0.06708 1.00000
  I2 I 0.83151 0.42115 0.93596 1.00000
  I3 I 0.57043 0.32331 0.33516 1.00000
  I4 I 0.71526 0.15655 0.66215 1.00000
  I5 I 0.26963 0.86668 0.83569 1.00000
  I6 I 0.44491 0.65467 0.16698 1.00000
  I7 I 0.18168 0.52566 0.56604 1.00000
  I8 I 0.10364 0.95291 0.43092 1.00000
获取直接链接