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Tb(H2Au)4

Alexandria ALEX

Alex-ID: agm007339727 · 空间群: Cm (#8)

基础信息

化学式
Tb(H2Au)4
Alex-ID
agm007339727
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
177.57
ų
晶胞参数 a
6.1860
Å
晶胞参数 b
6.1510
Å
晶胞参数 c
6.1864
Å
α 角
117.61
°
β 角
108.64
°
γ 角
102.75
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(H2Au)4
Tb
1.00 · 7.7%
H
8.00 · 61.5%
Au
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1446
eV/atom
形成能
-0.0980
eV/atom
校正后总能量
-44.9335
eV
原始总能量
-44.9335
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
1.3836
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1046_spg8

分解产物

Tb14Au51 H6Au TbH3

计算时间

2025-05-28 05:48:24

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: agm007339727).

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 agm007339727
data_agm007339727
_cell_length_a     6.18604
_cell_length_b     6.15096
_cell_length_c     6.18640
_cell_angle_alpha  117.60972
_cell_angle_beta   108.63762
_cell_angle_gamma  102.74603
_cell_volume       177.57031
_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 0.55558 0.46294 0.48422 1.00000
  H1 H 0.30007 0.40701 0.68392 1.00000
  H2 H 0.55974 0.70580 0.27426 1.00000
  H3 H 0.76673 0.40417 0.21435 1.00000
  H4 H 0.77345 0.22108 0.54988 1.00000
  H5 H 0.00835 0.70571 0.72268 1.00000
  H6 H 0.24819 0.22109 0.02478 1.00000
  H7 H 0.76954 0.76190 0.97456 1.00000
  H8 H 0.36424 0.76236 0.56961 1.00000
  Au1 Au 0.01119 0.99635 0.00593 1.00000
  Au2 Au 0.56748 0.99655 0.56233 1.00000
  Au3 Au 0.53737 0.42767 0.96641 1.00000
  Au4 Au 0.03807 0.42738 0.46707 1.00000
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