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La3Tl3GeS8

Alexandria ALEX

Alex-ID: agm004680992 · 空间群: R-3m (#166)

基础信息

化学式
La3Tl3GeS8
Alex-ID
agm004680992
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
449.97
ų
晶胞参数 a
8.2917
Å
晶胞参数 b
8.2920
Å
晶胞参数 c
8.9453
Å
α 角
117.60
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
La3Tl3GeS8
La
3.00 · 20.0%
Tl
3.00 · 20.0%
Ge
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1340
eV/atom
形成能
-1.5316
eV/atom
校正后总能量
-82.4925
eV
原始总能量
-77.1849
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1249
eV
费米能级态密度
1.2390
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

LaTlS2 LaTlGeS4

计算时间

2023-02-20 02:17:15.496915

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: agm004680992).

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 agm004680992
data_agm004680992
_cell_length_a     8.29167
_cell_length_b     8.29201
_cell_length_c     8.94530
_cell_angle_alpha  117.60471
_cell_angle_beta   90.00181
_cell_angle_gamma  119.99982
_cell_volume       449.97273
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  S1 S 0.26501 0.53003 0.29499 1.00000
  S2 S 0.73499 0.46997 0.70501 1.00000
  S3 S 0.79337 0.58673 0.31410 1.00000
  S4 S 0.20663 0.41327 0.68590 1.00000
  S5 S 0.79335 0.02075 0.31408 1.00000
  S6 S 0.20665 0.97925 0.68592 1.00000
  S7 S 0.22741 0.02076 0.31409 1.00000
  S8 S 0.77259 0.97924 0.68591 1.00000
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