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LaThS3

Alexandria ALEX

Alex-ID: agm003710105 · 空间群: C2/m (#12)

基础信息

化学式
LaThS3
Alex-ID
agm003710105
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
297.01
ų
晶胞参数 a
4.8216
Å
晶胞参数 b
8.0230
Å
晶胞参数 c
8.1163
Å
α 角
97.00
°
β 角
90.00
°
γ 角
107.49
°

组成

元素组成(原子分数)
组成信息
化学式
LaThS3
La
2.00 · 20.0%
Th
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2330
eV/atom
形成能
-2.2618
eV/atom
校正后总能量
-72.0826
eV
原始总能量
-68.1018
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0277
eV
费米能级态密度
5.9193
总磁矩
-0.0532
μB

其他信息

原型 ID

ABC3_1988_spg12

分解产物

Th2S3 La2ThS5 LaTh3S4

计算时间

2022-04-18 01:20:25.601746

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: agm003710105).

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 agm003710105
data_agm003710105
_cell_length_a     4.82159
_cell_length_b     8.02301
_cell_length_c     8.11627
_cell_angle_alpha  96.99587
_cell_angle_beta   90.00000
_cell_angle_gamma  107.48675
_cell_volume       297.00558
_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 0.36612 0.73225 0.62575 1.00000
  La2 La 0.63388 0.26775 0.37425 1.00000
  Th1 Th 0.12551 0.25103 0.89682 1.00000
  Th2 Th 0.87449 0.74897 0.10318 1.00000
  S1 S 0.94681 0.89362 0.79482 1.00000
  S2 S 0.05319 0.10638 0.20518 1.00000
  S3 S 0.68033 0.36066 0.03530 1.00000
  S4 S 0.31967 0.63934 0.96470 1.00000
  S5 S 0.82309 0.64618 0.41601 1.00000
  S6 S 0.17691 0.35382 0.58399 1.00000
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