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LiTm(H3Au)2

Alexandria ALEX

Alex-ID: agm007463545 · 空间群: C2/c (#15)

基础信息

化学式
LiTm(H3Au)2
Alex-ID
agm007463545
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
216.42
ų
晶胞参数 a
6.3399
Å
晶胞参数 b
6.3399
Å
晶胞参数 c
5.5691
Å
α 角
79.51
°
β 角
79.51
°
γ 角
87.70
°

组成

元素组成(原子分数)
组成信息
化学式
LiTm(H3Au)2
Li
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1323
eV/atom
形成能
-0.2887
eV/atom
校正后总能量
-70.5303
eV
原始总能量
-70.5303
eV

电子结构

间接带隙
1.1175
eV
直接带隙
1.4631
eV
费米能级态密度
-0.0022
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

LiH2Au LiAu3 TmH3 H6Au

计算时间

2024-02-09 14:27:14

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: agm007463545).

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 agm007463545
data_agm007463545
_cell_length_a     6.33994
_cell_length_b     6.33994
_cell_length_c     5.56905
_cell_angle_alpha  79.50879
_cell_angle_beta   79.50879
_cell_angle_gamma  87.70009
_cell_volume       216.41989
_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
  Li1 Li 0.58523 0.41477 0.75000 1.00000
  Li2 Li 0.41477 0.58523 0.25000 1.00000
  Tm1 Tm 0.14387 0.85613 0.75000 1.00000
  Tm2 Tm 0.85613 0.14387 0.25000 1.00000
  H1 H 0.66106 0.16044 0.61793 1.00000
  H2 H 0.83956 0.33894 0.88207 1.00000
  H3 H 0.33894 0.83956 0.38207 1.00000
  H4 H 0.16044 0.66106 0.11793 1.00000
  H5 H 0.89782 0.84274 0.50634 1.00000
  H6 H 0.15726 0.10218 0.99366 1.00000
  H7 H 0.10218 0.15726 0.49366 1.00000
  H8 H 0.84274 0.89782 0.00634 1.00000
  H9 H 0.47424 0.68029 0.88965 1.00000
  H10 H 0.31971 0.52576 0.61035 1.00000
  H11 H 0.52576 0.31971 0.11035 1.00000
  H12 H 0.68029 0.47424 0.38965 1.00000
  Au1 Au 0.90762 0.60955 0.27075 1.00000
  Au2 Au 0.39045 0.09238 0.22925 1.00000
  Au3 Au 0.09238 0.39045 0.72925 1.00000
  Au4 Au 0.60955 0.90762 0.77075 1.00000
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