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ThSbRhS

Alexandria ALEX

Alex-ID: agm005204039 · 空间群: P4/nmm (#129)

基础信息

化学式
ThSbRhS
Alex-ID
agm005204039
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
178.20
ų
晶胞参数 a
4.5978
Å
晶胞参数 b
4.5978
Å
晶胞参数 c
8.4297
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThSbRhS
Th
2.00 · 25.0%
Sb
2.00 · 25.0%
Rh
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1113
eV/atom
形成能
-1.3335
eV/atom
校正后总能量
-56.7154
eV
原始总能量
-55.3885
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0496
eV
费米能级态密度
6.5690
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1554_spg129

分解产物

ThSbRh SbRh ThS2

计算时间

2022-07-10 18:56:41.537705

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: agm005204039).

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 agm005204039
data_agm005204039
_cell_length_a     4.59781
_cell_length_b     4.59781
_cell_length_c     8.42970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.20279
_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
  Th1 Th 0.50000 0.00000 0.69884 1.00000
  Th2 Th 0.00000 0.50000 0.30116 1.00000
  Sb1 Sb 0.00000 0.50000 0.84338 1.00000
  Sb2 Sb 0.50000 0.00000 0.15662 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
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