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Th2MgH5

Alexandria ALEX

Alex-ID: agm006396456 · 空间群: I4mm (#107)

基础信息

化学式
Th2MgH5
Alex-ID
agm006396456
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
102.35
ų
晶胞参数 a
5.2328
Å
晶胞参数 b
5.2328
Å
晶胞参数 c
5.2328
Å
α 角
119.31
°
β 角
119.31
°
γ 角
91.20
°

组成

元素组成(原子分数)
组成信息
化学式
Th2MgH5
Th
2.00 · 25.0%
Mg
1.00 · 12.5%
H
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.3419
eV/atom
形成能
-0.1732
eV/atom
校正后总能量
-34.0239
eV
原始总能量
-34.0239
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
5.4841
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_984_spg1

分解产物

ThH3 Mg ThH2

计算时间

2024-03-15 13:16:31

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: agm006396456).

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 agm006396456
data_agm006396456
_cell_length_a     5.23279
_cell_length_b     5.23279
_cell_length_c     5.23279
_cell_angle_alpha  119.30698
_cell_angle_beta   119.30698
_cell_angle_gamma  91.20459
_cell_volume       102.35426
_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 0.25114 0.75114 0.50000 1.00000
  Th2 Th 0.75114 0.25114 0.50000 1.00000
  Mg1 Mg 0.01806 0.01806 0.00000 1.00000
  H1 H 0.74320 0.74320 0.48511 1.00000
  H2 H 0.25809 0.74320 0.00000 1.00000
  H3 H 0.74320 0.25809 0.00000 1.00000
  H4 H 0.25809 0.25809 0.51489 1.00000
  H5 H 0.75394 0.75394 0.00000 1.00000
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