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ThMg3H8

Alexandria ALEX

Alex-ID: agm007434572 · 空间群: P-1 (#2)

基础信息

化学式
ThMg3H8
Alex-ID
agm007434572
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
123.37
ų
晶胞参数 a
3.4138
Å
晶胞参数 b
5.5286
Å
晶胞参数 c
6.5845
Å
α 角
89.90
°
β 角
96.77
°
γ 角
88.68
°

组成

元素组成(原子分数)
组成信息
化学式
ThMg3H8
Th
1.00 · 8.3%
Mg
3.00 · 25.0%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1365
eV/atom
形成能
-0.2401
eV/atom
校正后总能量
-41.0057
eV
原始总能量
-41.0057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1934
eV
费米能级态密度
1.9044
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_136_spg2

分解产物

Th4H15 MgH2 Mg

计算时间

2024-02-09 05:10:54

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: agm007434572).

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 agm007434572
data_agm007434572
_cell_length_a     3.41385
_cell_length_b     5.52857
_cell_length_c     6.58448
_cell_angle_alpha  89.90095
_cell_angle_beta   96.77012
_cell_angle_gamma  88.68260
_cell_volume       123.37311
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.57224 0.52597 0.77550 1.00000
  Mg3 Mg 0.42776 0.47403 0.22450 1.00000
  H1 H 0.94727 0.33500 0.29341 1.00000
  H2 H 0.25639 0.32799 0.95498 1.00000
  H3 H 0.43789 0.04944 0.24786 1.00000
  H4 H 0.05273 0.66500 0.70659 1.00000
  H5 H 0.74361 0.67201 0.04502 1.00000
  H6 H 0.56211 0.95056 0.75214 1.00000
  H7 H 0.50981 0.28333 0.55662 1.00000
  H8 H 0.49019 0.71667 0.44338 1.00000
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