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TmMnH6

Alexandria ALEX

Alex-ID: agm079282978 · 空间群: Pm (#6)

基础信息

化学式
TmMnH6
Alex-ID
agm079282978
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
60.58
ų
晶胞参数 a
3.2769
Å
晶胞参数 b
4.5682
Å
晶胞参数 c
4.5946
Å
α 角
61.73
°
β 角
89.82
°
γ 角
89.81
°

组成

元素组成(原子分数)
组成信息
化学式
TmMnH6
Tm
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0902
eV/atom
形成能
-0.3016
eV/atom
校正后总能量
-35.4925
eV
原始总能量
-35.4925
eV

电子结构

间接带隙
0.0297
eV
直接带隙
0.0797
eV
费米能级态密度
1.4415
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_425_spg2

分解产物

MnH2 TmH3 H2

计算时间

2025-06-26 09:29:04

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: agm079282978).

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 agm079282978
data_agm079282978
_cell_length_a     3.27688
_cell_length_b     4.56821
_cell_length_c     4.59464
_cell_angle_alpha  61.73466
_cell_angle_beta   89.82284
_cell_angle_gamma  89.80594
_cell_volume       60.57778
_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 0.84364 0.34215 0.34651 1.00000
  Mn1 Mn 0.34382 0.70836 0.72710 1.00000
  H1 H 0.34468 0.33030 0.00267 1.00000
  H2 H 0.34282 0.73072 0.05531 1.00000
  H3 H 0.34277 0.50941 0.52176 1.00000
  H4 H 0.34245 0.04256 0.74054 1.00000
  H5 H 0.84400 0.60474 0.75711 1.00000
  H6 H 0.34582 0.98175 0.34899 1.00000
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