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Tb2H5

Alexandria ALEX

Alex-ID: agm006244702 · 空间群: Ibam (#72)

基础信息

化学式
Tb2H5
Alex-ID
agm006244702
元素数
2
位点数
14
空间群
Ibam (#72)
晶系
orthorhombic
体积
140.80
ų
晶胞参数 a
6.4725
Å
晶胞参数 b
6.4725
Å
晶胞参数 c
6.4725
Å
α 角
135.91
°
β 角
130.57
°
γ 角
68.37
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2H5
Tb
4.00 · 28.6%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0348
eV/atom
形成能
-0.7055
eV/atom
校正后总能量
-60.8040
eV
原始总能量
-60.8040
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
2.2258
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_27_spg72

分解产物

TbH3 TbH2

计算时间

2024-05-14 00:13:49.600371

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: agm006244702).

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 agm006244702
data_agm006244702
_cell_length_a     6.47250
_cell_length_b     6.47250
_cell_length_c     6.47250
_cell_angle_alpha  135.91112
_cell_angle_beta   130.57027
_cell_angle_gamma  68.36814
_cell_volume       140.79804
_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 0.64528 0.88030 0.76498 1.00000
  Tb2 Tb 0.35472 0.11970 0.23502 1.00000
  Tb3 Tb 0.11532 0.38030 0.73502 1.00000
  Tb4 Tb 0.88468 0.61970 0.26498 1.00000
  H1 H 0.24987 0.58437 0.66550 1.00000
  H2 H 0.75013 0.41563 0.33450 1.00000
  H3 H 0.91886 0.08437 0.83450 1.00000
  H4 H 0.08114 0.91563 0.16550 1.00000
  H5 H 0.74404 0.99404 0.25000 1.00000
  H6 H 0.25596 0.50596 0.25000 1.00000
  H7 H 0.25596 0.00596 0.75000 1.00000
  H8 H 0.74404 0.49404 0.75000 1.00000
  H9 H 0.50000 0.25000 0.75000 1.00000
  H10 H 0.50000 0.75000 0.25000 1.00000
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