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Ba(VTe2)4

Alexandria ALEX

Alex-ID: agm097869901 · 空间群: Pm (#6)

基础信息

化学式
Ba(VTe2)4
Alex-ID
agm097869901
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
380.02
ų
晶胞参数 a
4.2024
Å
晶胞参数 b
9.5101
Å
晶胞参数 c
10.3628
Å
α 角
113.42
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(VTe2)4
Ba
1.00 · 7.7%
V
4.00 · 30.8%
Te
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2062
eV/atom
形成能
-0.3501
eV/atom
校正后总能量
-68.0813
eV
原始总能量
-68.0813
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0605
eV
费米能级态密度
9.2132
总磁矩
8.0297
μB

其他信息

原型 ID

AB4C8_1232_spg6

分解产物

VTe2 V5Te8 BaTe

计算时间

2025-06-19 19:02:11

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: agm097869901).

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 agm097869901
data_agm097869901
_cell_length_a     4.20235
_cell_length_b     9.51009
_cell_length_c     10.36278
_cell_angle_alpha  113.42173
_cell_angle_beta   89.99951
_cell_angle_gamma  89.99250
_cell_volume       380.02202
_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
  Ba1 Ba 0.88451 0.16519 0.11906 1.00000
  V1 V 0.38474 0.68060 0.71094 1.00000
  V2 V 0.88469 0.97990 0.49939 1.00000
  V3 V 0.88447 0.59201 0.01088 1.00000
  V4 V 0.88486 0.63433 0.50464 1.00000
  Te1 Te 0.38455 0.04090 0.34885 1.00000
  Te2 Te 0.38448 0.38354 0.99473 1.00000
  Te3 Te 0.88457 0.70398 0.29081 1.00000
  Te4 Te 0.88475 0.50187 0.72408 1.00000
  Te5 Te 0.38486 0.45498 0.41659 1.00000
  Te6 Te 0.38461 0.17189 0.64800 1.00000
  Te7 Te 0.38434 0.79497 0.00645 1.00000
  Te8 Te 0.88458 0.89583 0.72558 1.00000
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