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LiTiH3

Alexandria ALEX

Alex-ID: agm003722342 · 空间群: Cmmm (#65)

基础信息

化学式
LiTiH3
Alex-ID
agm003722342
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
75.72
ų
晶胞参数 a
2.6617
Å
晶胞参数 b
5.7431
Å
晶胞参数 c
5.7430
Å
α 角
59.61
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiTiH3
Li
2.00 · 20.0%
Ti
2.00 · 20.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1616
eV/atom
形成能
-0.3808
eV/atom
校正后总能量
-42.8638
eV
原始总能量
-42.8638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
3.2931
总磁矩
0.1751
μB

其他信息

原型 ID

ABC3_4845_spg65

分解产物

TiH2 LiH

计算时间

2022-04-15 23:04:38.933932

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: agm003722342).

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 agm003722342
data_agm003722342
_cell_length_a     2.66171
_cell_length_b     5.74306
_cell_length_c     5.74297
_cell_angle_alpha  59.60524
_cell_angle_beta   89.99607
_cell_angle_gamma  89.99837
_cell_volume       75.72334
_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 0.36285 0.69412 0.24658 1.00000
  Li2 Li 0.36330 0.19432 0.74628 1.00000
  Ti1 Ti 0.36341 0.69419 0.74646 1.00000
  Ti2 Ti 0.86326 0.19421 0.24636 1.00000
  H1 H 0.86330 0.40374 0.82886 1.00000
  H2 H 0.86330 0.98452 0.66406 1.00000
  H3 H 0.86322 0.61168 0.03688 1.00000
  H4 H 0.36327 0.05925 0.11154 1.00000
  H5 H 0.86322 0.77652 0.45609 1.00000
  H6 H 0.36322 0.32899 0.38126 1.00000
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