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La3S13

Alexandria ALEX

Alex-ID: agm007809317 · 空间群: P1 (#1)

基础信息

化学式
La3S13
Alex-ID
agm007809317
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
411.25
ų
晶胞参数 a
6.2136
Å
晶胞参数 b
5.8251
Å
晶胞参数 c
11.5551
Å
α 角
92.17
°
β 角
91.23
°
γ 角
100.13
°

组成

元素组成(原子分数)
组成信息
化学式
La3S13
La
3.00 · 18.8%
S
13.00 · 81.3%

能量与稳定性

凸包上方能量
0.0739
eV/atom
形成能
-1.4470
eV/atom
校正后总能量
-91.5913
eV
原始总能量
-82.9663
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
1.9478
总磁矩
0.0000
μB

其他信息

原型 ID

A3B13_17_spg38

分解产物

LaS2 LaS10

计算时间

2024-04-11 00:17:20.656425

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: agm007809317).

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 agm007809317
data_agm007809317
_cell_length_a     6.21360
_cell_length_b     5.82505
_cell_length_c     11.55510
_cell_angle_alpha  92.17136
_cell_angle_beta   91.23320
_cell_angle_gamma  100.13131
_cell_volume       411.24544
_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 0.98122 0.95966 0.30793 1.00000
  La2 La 0.72448 0.30514 0.00537 1.00000
  La3 La 0.00783 0.98662 0.68737 1.00000
  S1 S 0.49871 0.03038 0.21150 1.00000
  S2 S 0.58664 0.38859 0.23977 1.00000
  S3 S 0.92956 0.44093 0.24698 1.00000
  S4 S 0.84812 0.85279 0.04225 1.00000
  S5 S 0.23203 0.29719 0.99493 1.00000
  S6 S 0.13414 0.94729 0.94630 1.00000
  S7 S 0.54205 0.04108 0.78465 1.00000
  S8 S 0.59519 0.40007 0.76758 1.00000
  S9 S 0.93656 0.48067 0.77260 1.00000
  S10 S 0.76515 0.13674 0.49956 1.00000
  S11 S 0.70936 0.78399 0.49838 1.00000
  S12 S 0.28302 0.15141 0.49860 1.00000
  S13 S 0.22592 0.79746 0.49624 1.00000
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