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Li3HPt

Alexandria ALEX

Alex-ID: agm003722018 · 空间群: Cmcm (#63)

基础信息

化学式
Li3HPt
Alex-ID
agm003722018
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
117.06
ų
晶胞参数 a
4.8363
Å
晶胞参数 b
4.8359
Å
晶胞参数 c
5.3928
Å
α 角
90.00
°
β 角
90.00
°
γ 角
68.14
°

组成

元素组成(原子分数)
组成信息
化学式
Li3HPt
Li
6.00 · 60.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0935
eV/atom
形成能
-0.4262
eV/atom
校正后总能量
-34.4005
eV
原始总能量
-34.4005
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0607
eV
费米能级态密度
1.7187
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_288_spg11

分解产物

LiH Li2Pt

计算时间

2022-04-30 05:32:21.276873

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: agm003722018).

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 agm003722018
data_agm003722018
_cell_length_a     4.83632
_cell_length_b     4.83587
_cell_length_c     5.39284
_cell_angle_alpha  89.99982
_cell_angle_beta   90.00003
_cell_angle_gamma  68.14055
_cell_volume       117.05830
_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 0.02490 0.22872 0.55237 1.00000
  Li2 Li 0.53570 0.73696 0.05238 1.00000
  Li3 Li 0.52347 0.23897 0.80243 1.00000
  Li4 Li 0.52348 0.23898 0.30234 1.00000
  Li5 Li 0.03710 0.72670 0.30243 1.00000
  Li6 Li 0.03710 0.72670 0.80234 1.00000
  H1 H 0.74652 0.94910 0.55239 1.00000
  H2 H 0.81408 0.01660 0.05239 1.00000
  Pt1 Pt 0.03079 0.23330 0.05238 1.00000
  Pt2 Pt 0.52981 0.73238 0.55240 1.00000
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