Th(HI2)3

Alexandria ALEX

Alex-ID: agm071387751 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Th(HI2)3

Alex-ID

agm071387751

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

2,100.74

Å³

晶胞参数 a

12.8073

晶胞参数 b

12.8073

晶胞参数 c

12.8073

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

Th(HI2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.2502

eV/atom

形成能

-0.3917

eV/atom

校正后总能量

-121.4358

原始总能量

-121.4358

电子结构

间接带隙

0.0000

直接带隙

0.0083

费米能级态密度

15.5008

总磁矩

4.2563

μB

其他信息

原型 ID

AB3C6_2645_spg212

分解产物

H6I ThI4 I

计算时间

2024-09-10 02:09:48.104453

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: agm071387751).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071387751
data_agm071387751
_cell_length_a     12.80729
_cell_length_b     12.80729
_cell_length_c     12.80729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2100.73965
_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 0.12500 0.12500 0.12500 1.00000
  Th2 Th 0.37500 0.87500 0.62500 1.00000
  Th3 Th 0.87500 0.62500 0.37500 1.00000
  Th4 Th 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.74672 0.50328 1.00000
  H2 H 0.37500 0.25328 0.00328 1.00000
  H3 H 0.87500 0.24672 0.99672 1.00000
  H4 H 0.62500 0.75328 0.49672 1.00000
  H5 H 0.50328 0.12500 0.74672 1.00000
  H6 H 0.00328 0.37500 0.25328 1.00000
  H7 H 0.99672 0.87500 0.24672 1.00000
  H8 H 0.49672 0.62500 0.75328 1.00000
  H9 H 0.74672 0.50328 0.12500 1.00000
  H10 H 0.25328 0.00328 0.37500 1.00000
  H11 H 0.24672 0.99672 0.87500 1.00000
  H12 H 0.75328 0.49672 0.62500 1.00000
  I1 I 0.39776 0.11796 0.63814 1.00000
  I2 I 0.10224 0.88204 0.13814 1.00000
  I3 I 0.60224 0.61796 0.86186 1.00000
  I4 I 0.89776 0.38204 0.36186 1.00000
  I5 I 0.63814 0.39776 0.11796 1.00000
  I6 I 0.13814 0.10224 0.88204 1.00000
  I7 I 0.86186 0.60224 0.61796 1.00000
  I8 I 0.36186 0.89776 0.38204 1.00000
  I9 I 0.11796 0.63814 0.39776 1.00000
  I10 I 0.88204 0.13814 0.10224 1.00000
  I11 I 0.61796 0.86186 0.60224 1.00000
  I12 I 0.38204 0.36186 0.89776 1.00000
  I13 I 0.36796 0.14776 0.11186 1.00000
  I14 I 0.13204 0.85224 0.61186 1.00000
  I15 I 0.86796 0.35224 0.88814 1.00000
  I16 I 0.63204 0.64776 0.38814 1.00000
  I17 I 0.64776 0.38814 0.63204 1.00000
  I18 I 0.35224 0.88814 0.86796 1.00000
  I19 I 0.85224 0.61186 0.13204 1.00000
  I20 I 0.14776 0.11186 0.36796 1.00000
  I21 I 0.88814 0.86796 0.35224 1.00000
  I22 I 0.38814 0.63204 0.64776 1.00000
  I23 I 0.11186 0.36796 0.14776 1.00000
  I24 I 0.61186 0.13204 0.85224 1.00000

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