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Th2SbH

Alexandria ALEX

Alex-ID: agm006579765 · 空间群: I-42d (#122)

基础信息

化学式
Th2SbH
Alex-ID
agm006579765
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
193.02
ų
晶胞参数 a
6.3104
Å
晶胞参数 b
6.3104
Å
晶胞参数 c
6.3104
Å
α 角
107.95
°
β 角
107.95
°
γ 角
112.55
°

组成

元素组成(原子分数)
组成信息
化学式
Th2SbH
Th
4.00 · 50.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1516
eV/atom
形成能
-0.5313
eV/atom
校正后总能量
-48.6644
eV
原始总能量
-48.6644
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
7.7708
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2_748_spg140

分解产物

ThSbH Th2Sb ThH2

计算时间

2024-03-02 08:14:34.646768

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: agm006579765).

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 agm006579765
data_agm006579765
_cell_length_a     6.31045
_cell_length_b     6.31045
_cell_length_c     6.31045
_cell_angle_alpha  107.95489
_cell_angle_beta   107.95489
_cell_angle_gamma  112.54839
_cell_volume       193.02445
_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 0.96347 0.87500 0.58847 1.00000
  Th2 Th 0.28653 0.37500 0.41153 1.00000
  Th3 Th 0.12500 0.71347 0.08847 1.00000
  Th4 Th 0.62500 0.03653 0.91153 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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