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LiVS3

Alexandria ALEX

Alex-ID: agm005507112 · 空间群: P-1 (#2)

基础信息

化学式
LiVS3
Alex-ID
agm005507112
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
219.70
ų
晶胞参数 a
5.8894
Å
晶胞参数 b
7.0589
Å
晶胞参数 c
6.6530
Å
α 角
113.84
°
β 角
88.51
°
γ 角
117.60
°

组成

元素组成(原子分数)
组成信息
化学式
LiVS3
Li
2.00 · 20.0%
V
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1037
eV/atom
形成能
-1.2521
eV/atom
校正后总能量
-59.3508
eV
原始总能量
-55.3700
eV

电子结构

间接带隙
0.0168
eV
直接带隙
0.2963
eV
费米能级态密度
1.3842
总磁矩
1.9213
μB

其他信息

原型 ID

ABC3_7129_spg2

分解产物

Li3VS4 Li9(VS2)14 VS4

计算时间

2023-03-20 07:23:43.799668

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: agm005507112).

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 agm005507112
data_agm005507112
_cell_length_a     5.88937
_cell_length_b     7.05891
_cell_length_c     6.65304
_cell_angle_alpha  113.84335
_cell_angle_beta   88.51463
_cell_angle_gamma  117.60109
_cell_volume       219.70081
_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
  Li1 Li 0.48273 0.72242 0.80947 1.00000
  Li2 Li 0.51727 0.27758 0.19053 1.00000
  V1 V 0.78371 0.06694 0.56649 1.00000
  V2 V 0.21629 0.93306 0.43351 1.00000
  S1 S 0.06719 0.43857 0.85312 1.00000
  S2 S 0.54697 0.95277 0.23602 1.00000
  S3 S 0.17484 0.22330 0.42255 1.00000
  S4 S 0.82516 0.77670 0.57745 1.00000
  S5 S 0.45303 0.04723 0.76398 1.00000
  S6 S 0.93281 0.56143 0.14688 1.00000
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