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LiZnAsS4

Alexandria ALEX

Alex-ID: agm002158908 · 空间群: I-4 (#82)

基础信息

化学式
LiZnAsS4
Alex-ID
agm002158908
元素数
4
位点数
7
空间群
I-4 (#82)
晶系
tetragonal
体积
161.51
ų
晶胞参数 a
5.8546
Å
晶胞参数 b
5.8551
Å
晶胞参数 c
6.2715
Å
α 角
117.82
°
β 角
117.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiZnAsS4
S
4.00 · 57.1%
As
1.00 · 14.3%
Zn
1.00 · 14.3%
Li
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0428
eV/atom
形成能
-0.9006
eV/atom
校正后总能量
-30.6553
eV
原始总能量
-28.0015
eV

电子结构

间接带隙
2.0817
eV
直接带隙
2.2451
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_27_spg82

分解产物

AsS2 Li3AsS4 AsS11 ZnS

计算时间

2018-05-29 18:06:48

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: agm002158908).

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 agm002158908
data_agm002158908
_cell_length_a     5.85462
_cell_length_b     5.85515
_cell_length_c     6.27149
_cell_angle_alpha  117.82289
_cell_angle_beta   117.82105
_cell_angle_gamma  89.99630
_cell_volume       161.50509
_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
  S1 S 0.90975 0.39445 0.26071 1.00000
  S2 S 0.60568 0.64907 0.73935 1.00000
  S3 S 0.13378 0.09026 0.73941 1.00000
  S4 S 0.35089 0.86623 0.26058 1.00000
  As1 As 0.25003 0.74999 0.50000 1.00000
  Zn1 Zn 0.99995 0.00005 0.00005 1.00000
  Li1 Li 0.49992 0.49995 0.99990 1.00000
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