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V4Ga(Te3Se)2

Alexandria ALEX

Alex-ID: agm020117899 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
V4Ga(Te3Se)2
Alex-ID
agm020117899
元素数
4
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
322.05
ų
晶胞参数 a
7.6857
Å
晶胞参数 b
7.6857
Å
晶胞参数 c
7.6857
Å
α 角
119.80
°
β 角
119.77
°
γ 角
90.37
°

组成

元素组成（原子分数）
组成信息
化学式
V4Ga(Te3Se)2
V
4.00 · 30.8%
Ga
1.00 · 7.7%
Te
6.00 · 46.2%
Se
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4648
eV/atom
校正后总能量
-71.3753
eV
原始总能量
-71.3753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1089
eV
费米能级态密度
1.6347
总磁矩
5.0043
μB

其他信息

原型 ID

AB2C4D6_31_spg44

分解产物

V4Ga(Te3Se)2

计算时间

2024-12-04 16:55:00

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: agm020117899).

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 agm020117899
data_agm020117899
_cell_length_a     7.68571
_cell_length_b     7.68571
_cell_length_c     7.68571
_cell_angle_alpha  119.80319
_cell_angle_beta   119.77024
_cell_angle_gamma  90.36982
_cell_volume       322.05135
_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 0.69977 0.40400 0.29577 1.00000
  V2 V 0.10823 0.40400 0.70423 1.00000
  V3 V 0.10417 0.80196 0.69779 1.00000
  V4 V 0.10417 0.40638 0.30221 1.00000
  Ga1 Ga 0.50556 0.00556 0.50000 1.00000
  Te1 Te 0.92135 0.14183 0.77952 1.00000
  Te2 Te 0.36231 0.14183 0.22048 1.00000
  Te3 Te 0.36602 0.58992 0.22390 1.00000
  Te4 Te 0.36602 0.14213 0.77610 1.00000
  Te5 Te 0.86399 0.09586 0.23186 1.00000
  Te6 Te 0.86399 0.63213 0.76814 1.00000
  Se1 Se 0.37686 0.62778 0.74908 1.00000
  Se2 Se 0.87870 0.62778 0.25092 1.00000
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