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TbH6Au

Alexandria ALEX

Alex-ID: agm076150328 · 空间群: P1 (#1)

基础信息

化学式
TbH6Au
Alex-ID
agm076150328
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
81.69
ų
晶胞参数 a
3.5608
Å
晶胞参数 b
4.7145
Å
晶胞参数 c
5.5911
Å
α 角
119.26
°
β 角
91.79
°
γ 角
86.07
°

组成

元素组成(原子分数)
组成信息
化学式
TbH6Au
Tb
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1492
eV/atom
形成能
-0.2205
eV/atom
校正后总能量
-29.1119
eV
原始总能量
-29.1119
eV

电子结构

间接带隙
1.2875
eV
直接带隙
1.7161
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_97_spg5

分解产物

Tb14Au51 H6Au TbH3

计算时间

2025-06-26 23:21:32

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: agm076150328).

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 agm076150328
data_agm076150328
_cell_length_a     3.56076
_cell_length_b     4.71448
_cell_length_c     5.59105
_cell_angle_alpha  119.26386
_cell_angle_beta   91.78934
_cell_angle_gamma  86.06828
_cell_volume       81.68652
_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 0.72440 0.68413 0.79307 1.00000
  H1 H 0.87250 0.23512 0.00473 1.00000
  H2 H 0.23491 0.70918 0.05945 1.00000
  H3 H 0.72007 0.75948 0.43026 1.00000
  H4 H 0.19419 0.38476 0.46619 1.00000
  H5 H 0.66218 0.27811 0.04866 1.00000
  H6 H 0.20761 0.91786 0.76495 1.00000
  Au1 Au 0.38415 0.03136 0.43271 1.00000
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