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Y2ThS3

Alexandria ALEX

Alex-ID: agm005643271 · 空间群: Immm (#71)

基础信息

化学式
Y2ThS3
Alex-ID
agm005643271
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
132.19
ų
晶胞参数 a
3.9320
Å
晶胞参数 b
5.6245
Å
晶胞参数 c
6.8921
Å
α 角
114.08
°
β 角
106.57
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2ThS3
Y
2.00 · 33.3%
Th
1.00 · 16.7%
S
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-2.2481
eV/atom
校正后总能量
-46.2194
eV
原始总能量
-44.2290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0593
eV
费米能级态密度
3.9941
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_873_spg71

分解产物

Y3Th2S5 Y4ThS5

计算时间

2023-08-25 04:27:35.765880

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: agm005643271).

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 agm005643271
data_agm005643271
_cell_length_a     3.93199
_cell_length_b     5.62453
_cell_length_c     6.89208
_cell_angle_alpha  114.08194
_cell_angle_beta   106.57402
_cell_angle_gamma  90.00000
_cell_volume       132.18916
_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
  Y1 Y 0.66447 0.16447 0.32893 1.00000
  Y2 Y 0.33553 0.83553 0.67107 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  S1 S 0.32631 0.32631 0.65262 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.67369 0.67369 0.34738 1.00000
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