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TbTm2(H4Au)3

Alexandria ALEX

Alex-ID: agm006661981 · 空间群: P1 (#1)

基础信息

化学式
TbTm2(H4Au)3
Alex-ID
agm006661981
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
202.30
ų
晶胞参数 a
5.9034
Å
晶胞参数 b
6.0825
Å
晶胞参数 c
6.6355
Å
α 角
117.80
°
β 角
93.00
°
γ 角
102.67
°

组成

元素组成(原子分数)
组成信息
化学式
TbTm2(H4Au)3
Tb
1.00 · 5.6%
Tm
2.00 · 11.1%
H
12.00 · 66.7%
Au
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1439
eV/atom
形成能
-0.3447
eV/atom
校正后总能量
-68.4884
eV
原始总能量
-68.4884
eV

电子结构

间接带隙
1.0921
eV
直接带隙
1.1339
eV
费米能级态密度
-0.0032
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_632_spg1

分解产物

TmH3 TbH3 TmAu4 H6Au

计算时间

2025-04-28 15:52:09

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: agm006661981).

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 agm006661981
data_agm006661981
_cell_length_a     5.90341
_cell_length_b     6.08254
_cell_length_c     6.63554
_cell_angle_alpha  117.80261
_cell_angle_beta   93.00176
_cell_angle_gamma  102.66936
_cell_volume       202.30053
_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 0.76450 0.80148 0.79792 1.00000
  Tm1 Tm 0.56052 0.73672 0.28131 1.00000
  Tm2 Tm 0.26526 0.12646 0.68845 1.00000
  H1 H 0.37036 0.01729 0.35036 1.00000
  H2 H 0.88981 0.89574 0.53351 1.00000
  H3 H 0.37616 0.31869 0.07538 1.00000
  H4 H 0.01427 0.29908 0.59014 1.00000
  H5 H 0.89513 0.76110 0.11945 1.00000
  H6 H 0.13785 0.89013 0.82537 1.00000
  H7 H 0.57015 0.98355 0.65131 1.00000
  H8 H 0.58298 0.52578 0.45843 1.00000
  H9 H 0.47845 0.54703 0.88635 1.00000
  H10 H 0.22251 0.71639 0.40442 1.00000
  H11 H 0.01059 0.18771 0.92351 1.00000
  H12 H 0.74467 0.03144 0.19406 1.00000
  Au1 Au 0.53974 0.18531 0.18571 1.00000
  Au2 Au 0.92947 0.46321 0.01617 1.00000
  Au3 Au 0.14758 0.51290 0.51813 1.00000
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