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Y(VS2)2

Alexandria ALEX

Alex-ID: agm005239956 · 空间群: Imma (#74)

基础信息

化学式
Y(VS2)2
Alex-ID
agm005239956
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
292.06
ų
晶胞参数 a
7.4241
Å
晶胞参数 b
7.4241
Å
晶胞参数 c
7.4241
Å
α 角
120.65
°
β 角
117.99
°
γ 角
91.20
°

组成

元素组成(原子分数)
组成信息
化学式
Y(VS2)2
Y
2.00 · 14.3%
V
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2343
eV/atom
形成能
-1.5368
eV/atom
校正后总能量
-103.9352
eV
原始总能量
-98.6275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0312
eV
费米能级态密度
7.3460
总磁矩
10.0036
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

V3S4 Y2S3 V5S4

计算时间

2023-05-06 21:12:41.294251

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: agm005239956).

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 agm005239956
data_agm005239956
_cell_length_a     7.42410
_cell_length_b     7.42410
_cell_length_c     7.42410
_cell_angle_alpha  120.65082
_cell_angle_beta   117.98609
_cell_angle_gamma  91.19975
_cell_volume       292.06363
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  V1 V 0.88666 0.13666 0.75000 1.00000
  V2 V 0.11334 0.86334 0.25000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  S1 S 0.28700 0.76103 0.52598 1.00000
  S2 S 0.73505 0.76103 0.97402 1.00000
  S3 S 0.26064 0.76978 0.00914 1.00000
  S4 S 0.71300 0.23897 0.47402 1.00000
  S5 S 0.73936 0.74850 0.50914 1.00000
  S6 S 0.26495 0.23897 0.02598 1.00000
  S7 S 0.26064 0.25150 0.49086 1.00000
  S8 S 0.73936 0.23022 0.99086 1.00000
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