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VI2Cl

Alexandria ALEX

Alex-ID: agm071293918 · 空间群: P2_1 (#4)

基础信息

化学式
VI2Cl
Alex-ID
agm071293918
元素数
3
位点数
16
空间群
P2_1 (#4)
晶系
monoclinic
体积
607.51
ų
晶胞参数 a
6.3287
Å
晶胞参数 b
7.7894
Å
晶胞参数 c
12.3236
Å
α 角
89.99
°
β 角
90.05
°
γ 角
89.68
°

组成

元素组成(原子分数)
组成信息
化学式
VI2Cl
V
4.00 · 25.0%
I
8.00 · 50.0%
Cl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8858
eV/atom
校正后总能量
-68.0630
eV
原始总能量
-68.0630
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
11.6412
总磁矩
8.0100
μB

其他信息

原型 ID

ABC2_7399_spg62

分解产物

VI2Cl

计算时间

2024-12-12 14:11:32

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: agm071293918).

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 agm071293918
data_agm071293918
_cell_length_a     6.32872
_cell_length_b     7.78940
_cell_length_c     12.32363
_cell_angle_alpha  89.99027
_cell_angle_beta   90.04990
_cell_angle_gamma  89.68358
_cell_volume       607.50813
_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
  V1 V 0.32700 0.75011 0.50008 1.00000
  V2 V 0.17299 0.24987 0.00021 1.00000
  V3 V 0.68806 0.25012 0.00019 1.00000
  V4 V 0.81194 0.74988 0.50006 1.00000
  I1 I 0.06982 0.69205 0.32260 1.00000
  I2 I 0.42966 0.30795 0.82265 1.00000
  I3 I 0.93109 0.19139 0.18016 1.00000
  I4 I 0.56945 0.80855 0.67998 1.00000
  I5 I 0.92843 0.53363 0.95565 1.00000
  I6 I 0.57144 0.46634 0.45555 1.00000
  I7 I 0.43233 0.96991 0.04419 1.00000
  I8 I 0.06782 0.03019 0.54400 1.00000
  Cl1 Cl 0.93147 0.08338 0.89856 1.00000
  Cl2 Cl 0.56820 0.91666 0.39842 1.00000
  Cl3 Cl 0.07081 0.58855 0.59880 1.00000
  Cl4 Cl 0.42949 0.41141 0.09889 1.00000
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