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Li2AcInS4

Alexandria ALEX

Alex-ID: agm004779232 · 空间群: I-42m (#121)

基础信息

化学式
Li2AcInS4
Alex-ID
agm004779232
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
178.98
ų
晶胞参数 a
6.7678
Å
晶胞参数 b
6.1784
Å
晶胞参数 c
6.1784
Å
α 角
66.41
°
β 角
56.79
°
γ 角
56.79
°

组成

元素组成(原子分数)
组成信息
化学式
Li2AcInS4
Li
2.00 · 25.0%
Ac
1.00 · 12.5%
In
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0325
eV/atom
形成能
-1.7057
eV/atom
校正后总能量
-40.8607
eV
原始总能量
-38.2069
eV

电子结构

间接带隙
2.5189
eV
直接带隙
2.9475
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

LiAcS2 LiInS2

计算时间

2022-07-16 21:07:35.803681

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: agm004779232).

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 agm004779232
data_agm004779232
_cell_length_a     6.76776
_cell_length_b     6.17840
_cell_length_c     6.17840
_cell_angle_alpha  66.41479
_cell_angle_beta   56.78927
_cell_angle_gamma  56.78927
_cell_volume       178.98188
_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 0.24984 0.25017 0.25014 1.00000
  Li2 Li 0.75016 0.74986 0.74983 1.00000
  Ac1 Ac 0.00000 0.99999 0.00001 1.00000
  In1 In 0.50000 0.49999 0.50001 1.00000
  S1 S 0.46855 0.10635 0.53155 1.00000
  S2 S 0.10645 0.89364 0.46846 1.00000
  S3 S 0.89355 0.53154 0.10636 1.00000
  S4 S 0.53145 0.46845 0.89365 1.00000
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