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TmMn2GaH8

Alexandria ALEX

Alex-ID: agm007607178 · 空间群: R-3m (#166)

基础信息

化学式
TmMn2GaH8
Alex-ID
agm007607178
元素数
4
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
89.77
ų
晶胞参数 a
6.3171
Å
晶胞参数 b
6.3171
Å
晶胞参数 c
6.3171
Å
α 角
39.00
°
β 角
39.00
°
γ 角
39.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmMn2GaH8
Tm
1.00 · 8.3%
Mn
2.00 · 16.7%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2522
eV/atom
形成能
-0.0441
eV/atom
校正后总能量
-52.2874
eV
原始总能量
-52.2874
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
4.3670
总磁矩
-1.0676
μB

其他信息

原型 ID

ABC2D8_4_spg155

分解产物

MnH2 GaH9 TmH3 MnGa4

计算时间

2024-10-15 10:53:38.659538

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: agm007607178).

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 agm007607178
data_agm007607178
_cell_length_a     6.31708
_cell_length_b     6.31708
_cell_length_c     6.31708
_cell_angle_alpha  38.99698
_cell_angle_beta   38.99698
_cell_angle_gamma  38.99698
_cell_volume       89.77295
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.27535 0.27535 0.27535 1.00000
  Mn2 Mn 0.72465 0.72465 0.72465 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18838 0.18838 0.18838 1.00000
  H2 H 0.04649 0.04649 0.61242 1.00000
  H3 H 0.81162 0.81162 0.81162 1.00000
  H4 H 0.04649 0.61242 0.04649 1.00000
  H5 H 0.95351 0.38758 0.95351 1.00000
  H6 H 0.61242 0.04649 0.04649 1.00000
  H7 H 0.38758 0.95351 0.95351 1.00000
  H8 H 0.95351 0.95351 0.38758 1.00000
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