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Li2Tm3H7

Alexandria ALEX

Alex-ID: agm006379028 · 空间群: I4/mmm (#139)

基础信息

化学式
Li2Tm3H7
Alex-ID
agm006379028
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
117.47
ų
晶胞参数 a
9.9130
Å
晶胞参数 b
9.9130
Å
晶胞参数 c
9.9130
Å
α 角
159.67
°
β 角
159.67
°
γ 角
28.90
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Tm3H7
Li
2.00 · 16.7%
Tm
3.00 · 25.0%
H
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2218
eV/atom
形成能
-0.4495
eV/atom
校正后总能量
-45.3140
eV
原始总能量
-45.3140
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
3.1659
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C7_57_spg12

分解产物

TmH2 Li LiH

计算时间

2024-02-24 17:20:42

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: agm006379028).

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 agm006379028
data_agm006379028
_cell_length_a     9.91301
_cell_length_b     9.91301
_cell_length_c     9.91301
_cell_angle_alpha  159.67455
_cell_angle_beta   159.67455
_cell_angle_gamma  28.89942
_cell_volume       117.47154
_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 0.90578 0.90578 0.00000 1.00000
  Li2 Li 0.09422 0.09422 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.69299 0.69299 0.00000 1.00000
  Tm3 Tm 0.30701 0.30701 0.00000 1.00000
  H1 H 0.91856 0.41856 0.50000 1.00000
  H2 H 0.80870 0.80870 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.08144 0.58144 0.50000 1.00000
  H5 H 0.58144 0.08144 0.50000 1.00000
  H6 H 0.41856 0.91856 0.50000 1.00000
  H7 H 0.19130 0.19130 0.00000 1.00000
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