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TmH6Pt

Alexandria ALEX

Alex-ID: agm006646017 · 空间群: Immm (#71)

基础信息

化学式
TmH6Pt
Alex-ID
agm006646017
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
66.37
ų
晶胞参数 a
4.5001
Å
晶胞参数 b
4.5001
Å
晶胞参数 c
4.3059
Å
α 角
62.15
°
β 角
62.15
°
γ 角
87.73
°

组成

元素组成(原子分数)
组成信息
化学式
TmH6Pt
Tm
1.00 · 12.5%
H
6.00 · 75.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0681
eV/atom
形成能
-0.3612
eV/atom
校正后总能量
-32.8877
eV
原始总能量
-32.8877
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
0.9903
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_599_spg12

分解产物

Tm(H3Pt)4 TmH3 H2

计算时间

2024-03-05 19:36:01.159127

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: agm006646017).

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 agm006646017
data_agm006646017
_cell_length_a     4.50010
_cell_length_b     4.50010
_cell_length_c     4.30586
_cell_angle_alpha  62.15048
_cell_angle_beta   62.15048
_cell_angle_gamma  87.72826
_cell_volume       66.36588
_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 0.00000 1.00000
  H1 H 0.65345 0.65345 0.35091 1.00000
  H2 H 0.19667 0.82329 0.27097 1.00000
  H3 H 0.82329 0.19667 0.27097 1.00000
  H4 H 0.80333 0.17671 0.72903 1.00000
  H5 H 0.34655 0.34655 0.64909 1.00000
  H6 H 0.17671 0.80333 0.72903 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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