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Cs2VZnTe4

Alexandria ALEX

Alex-ID: agm017453409 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Cs2VZnTe4
Alex-ID
agm017453409
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
670.73
ų
晶胞参数 a
15.5761
Å
晶胞参数 b
13.9754
Å
晶胞参数 c
8.2675
Å
α 角
84.77
°
β 角
63.32
°
γ 角
31.91
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2VZnTe4
Cs
4.00 · 25.0%
V
2.00 · 12.5%
Zn
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
-0.6782
eV/atom
校正后总能量
-60.2036
eV
原始总能量
-60.2036
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0660
eV
费米能级态密度
5.4920
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D4_876_spg15

分解产物

Cs3VTe4 Cs2ZnTe2 V5Te8 ZnTe

计算时间

2025-02-28 22:12:37

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: agm017453409).

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 agm017453409
data_agm017453409
_cell_length_a     15.57605
_cell_length_b     13.97543
_cell_length_c     8.26750
_cell_angle_alpha  84.77339
_cell_angle_beta   63.31733
_cell_angle_gamma  31.90928
_cell_volume       670.72708
_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
  Cs1 Cs 0.81971 0.81971 0.18029 1.00000
  Cs2 Cs 0.18029 0.18029 0.81971 1.00000
  Cs3 Cs 0.43029 0.43029 0.06971 1.00000
  Cs4 Cs 0.06971 0.06971 0.43029 1.00000
  V1 V 0.25000 0.25000 0.25000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.72062 0.38742 0.08823 1.00000
  Te2 Te 0.80372 0.08823 0.38742 1.00000
  Te3 Te 0.08823 0.80372 0.72062 1.00000
  Te4 Te 0.38742 0.72062 0.80372 1.00000
  Te5 Te 0.52938 0.86258 0.16177 1.00000
  Te6 Te 0.44628 0.16177 0.86258 1.00000
  Te7 Te 0.16177 0.44628 0.52938 1.00000
  Te8 Te 0.86258 0.52938 0.44628 1.00000
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