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LiMg9S10

Alexandria ALEX

Alex-ID: agm008317536 · 空间群: P-1 (#2)

基础信息

化学式
LiMg9S10
Alex-ID
agm008317536
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
355.69
ų
晶胞参数 a
6.4030
Å
晶胞参数 b
7.3681
Å
晶胞参数 c
8.2550
Å
α 角
102.84
°
β 角
97.44
°
γ 角
106.76
°

组成

元素组成(原子分数)
组成信息
化学式
LiMg9S10
Li
1.00 · 5.0%
Mg
9.00 · 45.0%
S
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0415
eV/atom
形成能
-1.6784
eV/atom
校正后总能量
-91.1081
eV
原始总能量
-84.4735
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.2162
总磁矩
0.0000
μB

其他信息

原型 ID

AB9C10_9_spg2

分解产物

MgS2 Li2S MgS

计算时间

2024-03-06 14:46:58.226914

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: agm008317536).

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 agm008317536
data_agm008317536
_cell_length_a     6.40301
_cell_length_b     7.36813
_cell_length_c     8.25499
_cell_angle_alpha  102.83647
_cell_angle_beta   97.43852
_cell_angle_gamma  106.76379
_cell_volume       355.68631
_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 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.80180 0.59840 0.60135 1.00000
  Mg2 Mg 0.60066 0.20139 0.19759 1.00000
  Mg3 Mg 0.39934 0.79861 0.80241 1.00000
  Mg4 Mg 0.59908 0.69693 0.19698 1.00000
  Mg5 Mg 0.19820 0.40160 0.39865 1.00000
  Mg6 Mg 0.40092 0.30307 0.80302 1.00000
  Mg7 Mg 0.00000 0.00000 0.00000 1.00000
  Mg8 Mg 0.19841 0.89607 0.39654 1.00000
  Mg9 Mg 0.80159 0.10393 0.60346 1.00000
  S1 S 0.69775 0.65175 0.89854 1.00000
  S2 S 0.49891 0.24898 0.50089 1.00000
  S3 S 0.69673 0.14568 0.89785 1.00000
  S4 S 0.30327 0.85432 0.10215 1.00000
  S5 S 0.50109 0.75102 0.49911 1.00000
  S6 S 0.10214 0.44897 0.69567 1.00000
  S7 S 0.30225 0.34825 0.10146 1.00000
  S8 S 0.89956 0.04930 0.30031 1.00000
  S9 S 0.10044 0.95070 0.69969 1.00000
  S10 S 0.89786 0.55103 0.30433 1.00000
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