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Tb8HRu4

Alexandria ALEX

Alex-ID: agm006526041 · 空间群: Cm (#8)

基础信息

化学式
Tb8HRu4
Alex-ID
agm006526041
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
318.91
ų
晶胞参数 a
7.0016
Å
晶胞参数 b
7.0016
Å
晶胞参数 c
7.3673
Å
α 角
75.10
°
β 角
75.10
°
γ 角
68.27
°

组成

元素组成(原子分数)
组成信息
化学式
Tb8HRu4
Tb
8.00 · 61.5%
H
1.00 · 7.7%
Ru
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1098
eV/atom
形成能
-0.2859
eV/atom
校正后总能量
-81.1185
eV
原始总能量
-81.1185
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
9.5020
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_11_spg216

分解产物

Tb2Ru TbH2 Tb5Ru3

计算时间

2024-03-02 03:55:31.259854

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: agm006526041).

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 agm006526041
data_agm006526041
_cell_length_a     7.00161
_cell_length_b     7.00161
_cell_length_c     7.36733
_cell_angle_alpha  75.10021
_cell_angle_beta   75.10021
_cell_angle_gamma  68.27359
_cell_volume       318.90898
_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
  Tb1 Tb 0.60274 0.10818 0.19698 1.00000
  Tb2 Tb 0.10818 0.60274 0.19698 1.00000
  Tb3 Tb 0.16137 0.16137 0.55959 1.00000
  Tb4 Tb 0.15243 0.15243 0.03194 1.00000
  Tb5 Tb 0.10476 0.65443 0.68822 1.00000
  Tb6 Tb 0.65443 0.10476 0.68822 1.00000
  Tb7 Tb 0.61779 0.61779 0.06568 1.00000
  Tb8 Tb 0.62625 0.62625 0.55673 1.00000
  H1 H 0.74725 0.74725 0.75245 1.00000
  Ru1 Ru 0.86490 0.29204 0.33554 1.00000
  Ru2 Ru 0.29204 0.86490 0.33554 1.00000
  Ru3 Ru 0.41172 0.41172 0.90408 1.00000
  Ru4 Ru 0.40906 0.40906 0.43865 1.00000
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