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Li2MgH6Pt

Alexandria ALEX

Alex-ID: agm007185684 · 空间群: R-3m (#166)

基础信息

化学式
Li2MgH6Pt
Alex-ID
agm007185684
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
102.16
ų
晶胞参数 a
4.8785
Å
晶胞参数 b
4.8785
Å
晶胞参数 c
5.7007
Å
α 角
64.69
°
β 角
64.69
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
Li2MgH6Pt
Li
2.00 · 20.0%
Mg
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1760
eV/atom
形成能
-0.2716
eV/atom
校正后总能量
-33.6652
eV
原始总能量
-33.6652
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
0.8439
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2154_spg2

分解产物

Mg2Pt Li2H6Pt MgH2 LiH

计算时间

2024-01-28 01:16:52.018738

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: agm007185684).

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 agm007185684
data_agm007185684
_cell_length_a     4.87849
_cell_length_b     4.87849
_cell_length_c     5.70068
_cell_angle_alpha  64.68610
_cell_angle_beta   64.68610
_cell_angle_gamma  59.98190
_cell_volume       102.16246
_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 0.69795 0.69476 0.91194 1.00000
  Li2 Li 0.30524 0.30205 0.08806 1.00000
  Mg1 Mg 0.50100 0.49900 0.50000 1.00000
  H1 H 0.76884 0.25569 0.21029 1.00000
  H2 H 0.74431 0.23116 0.78971 1.00000
  H3 H 0.23307 0.74216 0.78987 1.00000
  H4 H 0.76755 0.76600 0.21250 1.00000
  H5 H 0.25784 0.76693 0.21013 1.00000
  H6 H 0.23400 0.23245 0.78750 1.00000
  Pt1 Pt 0.00108 0.99892 0.00000 1.00000
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