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La2S17

Alexandria ALEX

Alex-ID: agm040692041 · 空间群: P1 (#1)

基础信息

化学式
La2S17
Alex-ID
agm040692041
元素数
2
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
497.05
ų
晶胞参数 a
7.5013
Å
晶胞参数 b
8.7139
Å
晶胞参数 c
8.6269
Å
α 角
117.35
°
β 角
96.41
°
γ 角
89.68
°

组成

元素组成(原子分数)
组成信息
化学式
La2S17
La
2.00 · 10.5%
S
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.1286
eV/atom
形成能
-0.9454
eV/atom
校正后总能量
-97.9848
eV
原始总能量
-86.7060
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0705
eV
费米能级态密度
10.3629
总磁矩
0.0001
μB

其他信息

原型 ID

A2B17_54_spg1

分解产物

LaS2 LaS10

计算时间

2025-01-29 14:08:51

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: agm040692041).

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 agm040692041
data_agm040692041
_cell_length_a     7.50129
_cell_length_b     8.71393
_cell_length_c     8.62685
_cell_angle_alpha  117.35461
_cell_angle_beta   96.40999
_cell_angle_gamma  89.67846
_cell_volume       497.04649
_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 0.00542 0.27073 0.25806 1.00000
  La2 La 0.00112 0.73883 0.74342 1.00000
  S1 S 0.73123 0.18045 0.69367 1.00000
  S2 S 0.20856 0.43675 0.69986 1.00000
  S3 S 0.49786 0.07247 0.94037 1.00000
  S4 S 0.81704 0.57591 0.39177 1.00000
  S5 S 0.30834 0.72105 0.25289 1.00000
  S6 S 0.27982 0.00633 0.03267 1.00000
  S7 S 0.91023 0.61934 0.01977 1.00000
  S8 S 0.98784 0.97192 0.36560 1.00000
  S9 S 0.43519 0.42512 0.87094 1.00000
  S10 S 0.55179 0.07716 0.48147 1.00000
  S11 S 0.78324 0.43453 0.52690 1.00000
  S12 S 0.27157 0.53335 0.53277 1.00000
  S13 S 0.51491 0.65265 0.07621 1.00000
  S14 S 0.44649 0.85101 0.49156 1.00000
  S15 S 0.02996 0.40657 0.99757 1.00000
  S16 S 0.98409 0.04784 0.61892 1.00000
  S17 S 0.73537 0.97798 0.00555 1.00000
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