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ZrSeI2

Alexandria ALEX

Alex-ID: agm005751634 · 空间群: Cm (#8)

基础信息

化学式
ZrSeI2
Alex-ID
agm005751634
元素数
3
位点数
4
空间群
Cm (#8)
晶系
monoclinic
体积
145.45
ų
晶胞参数 a
3.7393
Å
晶胞参数 b
5.2526
Å
晶胞参数 c
8.4008
Å
α 角
108.07
°
β 角
90.00
°
γ 角
110.85
°

组成

元素组成(原子分数)
组成信息
化学式
ZrSeI2
Zr
1.00 · 25.0%
Se
1.00 · 25.0%
I
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.1586
eV/atom
形成能
-0.9050
eV/atom
校正后总能量
-18.7591
eV
原始总能量
-18.7591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1118
eV
费米能级态密度
1.6789
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6999_spg12

分解产物

ZrI4 ZrSe2

计算时间

2023-07-13 11:56:17.810200

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: agm005751634).

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 agm005751634
data_agm005751634
_cell_length_a     3.73931
_cell_length_b     5.25264
_cell_length_c     8.40084
_cell_angle_alpha  108.07319
_cell_angle_beta   90.00000
_cell_angle_gamma  110.85138
_cell_volume       145.45161
_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
  Zr1 Zr 0.73950 0.47900 0.37495 1.00000
  Se1 Se 0.43527 0.87055 0.37507 1.00000
  I1 I 0.08408 0.16815 0.09789 1.00000
  I2 I 0.24115 0.48230 0.65209 1.00000
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