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VTeSe

Alexandria ALEX

Alex-ID: agm005607602 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
VTeSe
Alex-ID
agm005607602
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
300.95
ų
晶胞参数 a
6.0040
Å
晶胞参数 b
7.2571
Å
晶胞参数 c
6.9150
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.25
°

组成

元素组成（原子分数）
组成信息
化学式
VTeSe
V
4.00 · 33.3%
Te
4.00 · 33.3%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0328
eV/atom
形成能
-0.5001
eV/atom
校正后总能量
-69.0044
eV
原始总能量
-69.0044
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
4.8547
总磁矩
2.8708
μB

其他信息

原型 ID

ABC_9130_spg14

分解产物

VTeSe

计算时间

2023-06-18 14:00:57.213225

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: agm005607602).

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 agm005607602
data_agm005607602
_cell_length_a     6.00400
_cell_length_b     7.25711
_cell_length_c     6.91503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.25308
_cell_volume       300.95381
_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 0.75270 0.49998 0.12752 1.00000
  V2 V 0.74730 0.50002 0.62752 1.00000
  V3 V 0.24730 0.50002 0.87248 1.00000
  V4 V 0.25270 0.49998 0.37248 1.00000
  Te1 Te 0.59861 0.24932 0.37789 1.00000
  Te2 Te 0.90139 0.75068 0.87789 1.00000
  Te3 Te 0.40139 0.75068 0.62211 1.00000
  Te4 Te 0.09861 0.24932 0.12211 1.00000
  Se1 Se 0.90581 0.70784 0.37290 1.00000
  Se2 Se 0.59419 0.29216 0.87290 1.00000
  Se3 Se 0.09419 0.29216 0.62710 1.00000
  Se4 Se 0.40581 0.70784 0.12710 1.00000
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