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Tm2H7Ru2

Alexandria ALEX

Alex-ID: agm007252283 · 空间群: Imm2 (#44)

基础信息

化学式
Tm2H7Ru2
Alex-ID
agm007252283
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
107.25
ų
晶胞参数 a
5.8486
Å
晶胞参数 b
5.8486
Å
晶胞参数 c
5.8486
Å
α 角
142.65
°
β 角
115.23
°
γ 角
77.22
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2H7Ru2
Tm
2.00 · 18.2%
H
7.00 · 63.6%
Ru
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1243
eV/atom
形成能
-0.4504
eV/atom
校正后总能量
-55.1272
eV
原始总能量
-55.1272
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
3.1316
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_256_spg12

分解产物

TmH5Ru Tm2H4Ru Ru

计算时间

2024-05-09 21:28:23.757223

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: agm007252283).

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 agm007252283
data_agm007252283
_cell_length_a     5.84857
_cell_length_b     5.84857
_cell_length_c     5.84857
_cell_angle_alpha  142.64593
_cell_angle_beta   115.23104
_cell_angle_gamma  77.22220
_cell_volume       107.24771
_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 0.31001 0.81778 0.50777 1.00000
  Tm2 Tm 0.68999 0.19776 0.50777 1.00000
  H1 H 0.90122 0.69903 0.23052 1.00000
  H2 H 0.46851 0.69903 0.79781 1.00000
  H3 H 0.09878 0.32930 0.79781 1.00000
  H4 H 0.53149 0.32930 0.23052 1.00000
  H5 H 0.23119 0.00922 0.24041 1.00000
  H6 H 0.50000 0.35744 0.85744 1.00000
  H7 H 0.76881 0.00922 0.77803 1.00000
  Ru1 Ru 0.75590 0.51921 0.27511 1.00000
  Ru2 Ru 0.24410 0.51921 0.76332 1.00000
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