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Li(TlH3)2

Alexandria ALEX

Alex-ID: agm097708047 · 空间群: Pm (#6)

基础信息

化学式
Li(TlH3)2
Alex-ID
agm097708047
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
121.31
ų
晶胞参数 a
3.8566
Å
晶胞参数 b
4.2825
Å
晶胞参数 c
7.5641
Å
α 角
90.00
°
β 角
76.18
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li(TlH3)2
Li
1.00 · 11.1%
Tl
2.00 · 22.2%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2567
eV/atom
形成能
0.1087
eV/atom
校正后总能量
-25.1064
eV
原始总能量
-25.1064
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
1.2268
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1849_spg2

分解产物

TlH3 Tl LiH

计算时间

2025-04-29 23:03:14

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: agm097708047).

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 agm097708047
data_agm097708047
_cell_length_a     3.85656
_cell_length_b     4.28250
_cell_length_c     7.56409
_cell_angle_alpha  90.00000
_cell_angle_beta   76.18019
_cell_angle_gamma  90.00000
_cell_volume       121.30972
_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 0.57523 0.00000 0.71338 1.00000
  Tl1 Tl 0.96462 0.50000 0.93590 1.00000
  Tl2 Tl 0.71453 0.50000 0.42346 1.00000
  H1 H 0.31187 0.00000 0.11790 1.00000
  H2 H 0.69071 0.00000 0.46056 1.00000
  H3 H 0.03982 0.00000 0.79146 1.00000
  H4 H 0.40043 0.00000 0.19690 1.00000
  H5 H 0.57052 0.50000 0.72681 1.00000
  H6 H 0.23226 0.50000 0.38364 1.00000
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