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Li3H8Pt

Alexandria ALEX

Alex-ID: agm006490761 · 空间群: I-42m (#121)

基础信息

化学式
Li3H8Pt
Alex-ID
agm006490761
元素数
3
位点数
12
空间群
I-42m (#121)
晶系
tetragonal
体积
84.93
ų
晶胞参数 a
5.2515
Å
晶胞参数 b
4.8242
Å
晶胞参数 c
5.2515
Å
α 角
57.02
°
β 角
90.00
°
γ 角
122.98
°

组成

元素组成(原子分数)
组成信息
化学式
Li3H8Pt
H
8.00 · 66.7%
Pt
1.00 · 8.3%
Li
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.3458
eV/atom
形成能
-0.0754
eV/atom
校正后总能量
-38.6517
eV
原始总能量
-38.6517
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
1.5491
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_657_spg1

分解产物

LiH9 LiH Li2H6Pt

计算时间

2023-12-27 01:39:38

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: agm006490761).

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 agm006490761
data_agm006490761
_cell_length_a     5.25147
_cell_length_b     4.82424
_cell_length_c     5.25147
_cell_angle_alpha  57.02458
_cell_angle_beta   90.00000
_cell_angle_gamma  122.97542
_cell_volume       84.93078
_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
  H1 H 0.39152 0.50252 0.88900 1.00000
  H2 H 0.11100 0.50252 0.60848 1.00000
  H3 H 0.60848 0.49748 0.39152 1.00000
  H4 H 0.88900 0.49748 0.11100 1.00000
  H5 H 0.67683 0.83263 0.84421 1.00000
  H6 H 0.15579 0.83263 0.32317 1.00000
  H7 H 0.32317 0.16737 0.67683 1.00000
  H8 H 0.84421 0.16737 0.15579 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.75000 0.50000 0.75000 1.00000
  Li2 Li 0.25000 0.50000 0.25000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
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