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Th2H5Ru2

Alexandria ALEX

Alex-ID: agm007308481 · 空间群: Imma (#74)

基础信息

化学式
Th2H5Ru2
Alex-ID
agm007308481
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
204.94
ų
晶胞参数 a
8.3884
Å
晶胞参数 b
8.3884
Å
晶胞参数 c
8.3884
Å
α 角
144.05
°
β 角
143.50
°
γ 角
52.17
°

组成

元素组成(原子分数)
组成信息
化学式
Th2H5Ru2
Th
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1395
eV/atom
形成能
-0.4146
eV/atom
校正后总能量
-106.6530
eV
原始总能量
-106.6530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
9.0824
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_129_spg46

分解产物

ThH3Ru ThRu

计算时间

2024-03-05 13:10:07.110614

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: agm007308481).

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 agm007308481
data_agm007308481
_cell_length_a     8.38838
_cell_length_b     8.38838
_cell_length_c     8.38838
_cell_angle_alpha  144.05144
_cell_angle_beta   143.49687
_cell_angle_gamma  52.16651
_cell_volume       204.94448
_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 0.62553 0.62958 0.99595 1.00000
  Th2 Th 0.37447 0.37042 0.00405 1.00000
  Th3 Th 0.13364 0.12958 0.00405 1.00000
  Th4 Th 0.86636 0.87042 0.99595 1.00000
  H1 H 0.75228 0.25228 0.00000 1.00000
  H2 H 0.24772 0.24772 0.50000 1.00000
  H3 H 0.75228 0.75228 0.50000 1.00000
  H4 H 0.24772 0.74772 0.00000 1.00000
  H5 H 0.63350 0.12377 0.50974 1.00000
  H6 H 0.36650 0.87623 0.49026 1.00000
  H7 H 0.11403 0.62377 0.49026 1.00000
  H8 H 0.88597 0.37623 0.50974 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.79541 0.25000 0.54541 1.00000
  Ru4 Ru 0.20459 0.75000 0.45459 1.00000
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