导航

HEAS Data Platform · 材料科学计算数据库

Th4In3H4

Alexandria ALEX

Alex-ID: agm006366239 · 空间群: Immm (#71)

基础信息

化学式
Th4In3H4
Alex-ID
agm006366239
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
226.26
ų
晶胞参数 a
8.0123
Å
晶胞参数 b
8.0123
Å
晶胞参数 c
8.0123
Å
α 角
144.85
°
β 角
129.39
°
γ 角
63.11
°

组成

元素组成(原子分数)
组成信息
化学式
Th4In3H4
Th
4.00 · 36.4%
In
3.00 · 27.3%
H
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2020
eV/atom
形成能
-0.2647
eV/atom
校正后总能量
-53.8686
eV
原始总能量
-53.8686
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
5.8501
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_30_spg2

分解产物

ThInH Th8In4H11 Th3In

计算时间

2024-07-09 18:05:26.844509

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: agm006366239).

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 agm006366239
data_agm006366239
_cell_length_a     8.01230
_cell_length_b     8.01230
_cell_length_c     8.01230
_cell_angle_alpha  144.85278
_cell_angle_beta   129.39269
_cell_angle_gamma  63.10817
_cell_volume       226.25815
_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 0.77184 0.27184 0.50000 1.00000
  Th2 Th 0.22816 0.72816 0.50000 1.00000
  Th3 Th 0.26937 0.00000 0.26937 1.00000
  Th4 Th 0.73063 0.00000 0.73063 1.00000
  In1 In 0.38626 0.38626 0.00000 1.00000
  In2 In 0.61374 0.61374 0.00000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.99531 0.18523 0.81009 1.00000
  H2 H 0.62486 0.81477 0.81009 1.00000
  H3 H 0.00469 0.81477 0.18991 1.00000
  H4 H 0.37514 0.18523 0.18991 1.00000
获取直接链接