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Tb2H6IrRu2

Alexandria ALEX

Alex-ID: agm006589553 · 空间群: C2/m (#12)

基础信息

化学式
Tb2H6IrRu2
Alex-ID
agm006589553
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
116.93
ų
晶胞参数 a
5.8449
Å
晶胞参数 b
5.8449
Å
晶胞参数 c
5.5261
Å
α 角
59.15
°
β 角
59.15
°
γ 角
48.51
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2H6IrRu2
Tb
2.00 · 18.2%
H
6.00 · 54.5%
Ir
1.00 · 9.1%
Ru
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2084
eV/atom
形成能
-0.3773
eV/atom
校正后总能量
-60.2663
eV
原始总能量
-60.2663
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
4.1695
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_187_spg166

分解产物

Tb2H4Ru TbH3Ir TbH5Ru Ru

计算时间

2024-02-28 18:50:38.069534

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: agm006589553).

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 agm006589553
data_agm006589553
_cell_length_a     5.84494
_cell_length_b     5.84494
_cell_length_c     5.52615
_cell_angle_alpha  59.14517
_cell_angle_beta   59.14517
_cell_angle_gamma  48.51473
_cell_volume       116.93002
_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 0.30031 0.30031 0.22468 1.00000
  Tb2 Tb 0.69969 0.69969 0.77532 1.00000
  H1 H 0.16822 0.16822 0.75384 1.00000
  H2 H 0.85785 0.38835 0.21810 1.00000
  H3 H 0.61165 0.14215 0.78190 1.00000
  H4 H 0.14215 0.61165 0.78190 1.00000
  H5 H 0.38835 0.85785 0.21810 1.00000
  H6 H 0.83178 0.83178 0.24616 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.99597 0.99597 0.78122 1.00000
  Ru2 Ru 0.00403 0.00403 0.21878 1.00000
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