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TbH7Au4

Alexandria ALEX

Alex-ID: agm007336288 · 空间群: P1 (#1)

基础信息

化学式
TbH7Au4
Alex-ID
agm007336288
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
144.29
ų
晶胞参数 a
5.0209
Å
晶胞参数 b
4.9608
Å
晶胞参数 c
7.4634
Å
α 角
64.74
°
β 角
76.84
°
γ 角
59.12
°

组成

元素组成(原子分数)
组成信息
化学式
TbH7Au4
Tb
1.00 · 8.3%
H
7.00 · 58.3%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1802
eV/atom
形成能
-0.0805
eV/atom
校正后总能量
-41.3864
eV
原始总能量
-41.3864
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.9017
eV
费米能级态密度
0.5741
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_107_spg12

分解产物

Tb14Au51 H6Au TbH3

计算时间

2025-04-29 18:07:52

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: agm007336288).

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 agm007336288
data_agm007336288
_cell_length_a     5.02092
_cell_length_b     4.96077
_cell_length_c     7.46339
_cell_angle_alpha  64.74397
_cell_angle_beta   76.83999
_cell_angle_gamma  59.12149
_cell_volume       144.28615
_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 0.99591 0.00151 0.99610 1.00000
  H1 H 0.71790 0.20552 0.68626 1.00000
  H2 H 0.29919 0.77920 0.34475 1.00000
  H3 H 0.68932 0.10244 0.29495 1.00000
  H4 H 0.30284 0.92314 0.70657 1.00000
  H5 H 0.01676 0.49703 0.69409 1.00000
  H6 H 0.52617 0.92094 0.00241 1.00000
  H7 H 0.96599 0.54569 0.28302 1.00000
  Au1 Au 0.69168 0.80024 0.78343 1.00000
  Au2 Au 0.30385 0.17338 0.26909 1.00000
  Au3 Au 0.34693 0.53182 0.72137 1.00000
  Au4 Au 0.64347 0.51908 0.21796 1.00000
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