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LiTmThS4

Alexandria ALEX

Alex-ID: agm005063151 · 空间群: Imma (#74)

基础信息

化学式
LiTmThS4
Alex-ID
agm005063151
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
366.05
ų
晶胞参数 a
7.7965
Å
晶胞参数 b
8.0249
Å
晶胞参数 c
8.0249
Å
α 角
62.32
°
β 角
60.94
°
γ 角
60.94
°

组成

元素组成(原子分数)
组成信息
化学式
LiTmThS4
Li
2.00 · 14.3%
Tm
2.00 · 14.3%
Th
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0595
eV/atom
形成能
-2.2482
eV/atom
校正后总能量
-92.1096
eV
原始总能量
-86.8020
eV

电子结构

间接带隙
2.3038
eV
直接带隙
2.3038
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

LiTmS2 ThS2

计算时间

2022-07-15 12:47:08.984510

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: agm005063151).

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 agm005063151
data_agm005063151
_cell_length_a     7.79646
_cell_length_b     8.02495
_cell_length_c     8.02495
_cell_angle_alpha  62.32322
_cell_angle_beta   60.93749
_cell_angle_gamma  60.93749
_cell_volume       366.05365
_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 0.63302 0.61698 0.11698 1.00000
  Li2 Li 0.36698 0.38302 0.88302 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  S1 S 0.75479 0.76750 0.72293 1.00000
  S2 S 0.24521 0.77707 0.73250 1.00000
  S3 S 0.75479 0.22293 0.26750 1.00000
  S4 S 0.24521 0.23250 0.27707 1.00000
  S5 S 0.23152 0.75860 0.25860 1.00000
  S6 S 0.75128 0.75860 0.25860 1.00000
  S7 S 0.24872 0.24140 0.74140 1.00000
  S8 S 0.76848 0.24140 0.74140 1.00000
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