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Th(ZnH4)2

Alexandria ALEX

Alex-ID: agm095966049 · 空间群: C2/m (#12)

基础信息

化学式
Th(ZnH4)2
Alex-ID
agm095966049
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
101.45
ų
晶胞参数 a
3.5833
Å
晶胞参数 b
5.1295
Å
晶胞参数 c
6.5336
Å
α 角
117.36
°
β 角
105.92
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Th(ZnH4)2
Th
1.00 · 9.1%
Zn
2.00 · 18.2%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0683
eV/atom
形成能
-0.2041
eV/atom
校正后总能量
-38.1417
eV
原始总能量
-38.1417
eV

电子结构

间接带隙
1.6500
eV
直接带隙
2.3880
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_4_spg2

分解产物

ZnH2 Th4H15 H2

计算时间

2025-05-27 09:02:02

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: agm095966049).

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 agm095966049
data_agm095966049
_cell_length_a     3.58332
_cell_length_b     5.12951
_cell_length_c     6.53363
_cell_angle_alpha  117.36148
_cell_angle_beta   105.91915
_cell_angle_gamma  89.99208
_cell_volume       101.44584
_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 0.00000 1.00000
  Zn1 Zn 0.84671 0.36305 0.68880 1.00000
  Zn2 Zn 0.15329 0.63695 0.31120 1.00000
  H1 H 0.60897 0.52317 0.21880 1.00000
  H2 H 0.39103 0.47683 0.78120 1.00000
  H3 H 0.70021 0.13692 0.40110 1.00000
  H4 H 0.29979 0.86308 0.59890 1.00000
  H5 H 0.88614 0.74147 0.77236 1.00000
  H6 H 0.11386 0.25853 0.22764 1.00000
  H7 H 0.07080 0.81702 0.14159 1.00000
  H8 H 0.92920 0.18298 0.85841 1.00000
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