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Th4Mn2H

Alexandria ALEX

Alex-ID: agm006545331 · 空间群: Fd-3m (#227)

基础信息

化学式
Th4Mn2H
Alex-ID
agm006545331
元素数
3
位点数
14
空间群
Fd-3m (#227)
晶系
cubic
体积
336.46
ų
晶胞参数 a
7.8069
Å
晶胞参数 b
7.8069
Å
晶胞参数 c
7.8069
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th4Mn2H
Th
8.00 · 57.1%
Mn
4.00 · 28.6%
H
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2495
eV/atom
形成能
0.1260
eV/atom
校正后总能量
-100.7734
eV
原始总能量
-100.7734
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
15.7760
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_2482_spg43

分解产物

Th Mn ThH2

计算时间

2024-03-01 19:13:04.877878

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: agm006545331).

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 agm006545331
data_agm006545331
_cell_length_a     7.80695
_cell_length_b     7.80695
_cell_length_c     7.80695
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       336.45671
_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 0.87090 0.38729 0.87090 1.00000
  Th2 Th 0.37910 0.86271 0.37910 1.00000
  Th3 Th 0.87090 0.87090 0.38729 1.00000
  Th4 Th 0.87090 0.87090 0.87090 1.00000
  Th5 Th 0.38729 0.87090 0.87090 1.00000
  Th6 Th 0.37910 0.37910 0.86271 1.00000
  Th7 Th 0.37910 0.37910 0.37910 1.00000
  Th8 Th 0.86271 0.37910 0.37910 1.00000
  Mn1 Mn 0.62500 0.12500 0.62500 1.00000
  Mn2 Mn 0.62500 0.62500 0.12500 1.00000
  Mn3 Mn 0.62500 0.62500 0.62500 1.00000
  Mn4 Mn 0.12500 0.62500 0.62500 1.00000
  H1 H 0.25000 0.25000 0.25000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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