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ThInH6

Alexandria ALEX

Alex-ID: agm007358334 · 空间群: C2/m (#12)

基础信息

化学式
ThInH6
Alex-ID
agm007358334
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
76.86
ų
晶胞参数 a
3.7446
Å
晶胞参数 b
3.7375
Å
晶胞参数 c
6.5900
Å
α 角
89.99
°
β 角
76.27
°
γ 角
119.95
°

组成

元素组成(原子分数)
组成信息
化学式
ThInH6
Th
1.00 · 12.5%
In
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1712
eV/atom
形成能
-0.1815
eV/atom
校正后总能量
-31.0821
eV
原始总能量
-31.0821
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
1.1410
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC6_668_spg166

分解产物

InH10 InH2 Th4H15

计算时间

2024-02-10 16:43:00

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: agm007358334).

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 agm007358334
data_agm007358334
_cell_length_a     3.74459
_cell_length_b     3.73754
_cell_length_c     6.59000
_cell_angle_alpha  89.98951
_cell_angle_beta   76.27284
_cell_angle_gamma  119.94682
_cell_volume       76.85928
_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 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.42376 0.21183 0.33537 1.00000
  H2 H 0.77737 0.38782 0.87509 1.00000
  H3 H 0.74790 0.87402 0.34896 1.00000
  H4 H 0.22263 0.61218 0.12491 1.00000
  H5 H 0.57624 0.78817 0.66463 1.00000
  H6 H 0.25210 0.12598 0.65104 1.00000
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