导航

HEAS Data Platform · 材料科学计算数据库

LiHo(H3Pt)2

Alexandria ALEX

Alex-ID: agm007454841 · 空间群: C2/c (#15)

基础信息

化学式
LiHo(H3Pt)2
Alex-ID
agm007454841
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
190.45
ų
晶胞参数 a
5.9435
Å
晶胞参数 b
5.9435
Å
晶胞参数 c
5.7516
Å
α 角
79.51
°
β 角
79.51
°
γ 角
101.76
°

组成

元素组成(原子分数)
组成信息
化学式
LiHo(H3Pt)2
Li
2.00 · 10.0%
Ho
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-0.5625
eV/atom
校正后总能量
-87.4638
eV
原始总能量
-87.4637
eV

电子结构

间接带隙
0.6091
eV
直接带隙
0.6545
eV
费米能级态密度
-0.0843
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

Ho(H3Pt)4 HoH3Pt HoHPt3 Li2H6Pt

计算时间

2024-02-09 05:03:48

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: agm007454841).

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 agm007454841
data_agm007454841
_cell_length_a     5.94350
_cell_length_b     5.94350
_cell_length_c     5.75160
_cell_angle_alpha  79.51116
_cell_angle_beta   79.51116
_cell_angle_gamma  101.76168
_cell_volume       190.45121
_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 0.59021 0.40979 0.75000 1.00000
  Li2 Li 0.40979 0.59021 0.25000 1.00000
  Ho1 Ho 0.16482 0.83518 0.75000 1.00000
  Ho2 Ho 0.83518 0.16482 0.25000 1.00000
  H1 H 0.55358 0.09350 0.62391 1.00000
  H2 H 0.90650 0.44642 0.87609 1.00000
  H3 H 0.44642 0.90650 0.37609 1.00000
  H4 H 0.09350 0.55358 0.12391 1.00000
  H5 H 0.81488 0.80678 0.53137 1.00000
  H6 H 0.19322 0.18512 0.96863 1.00000
  H7 H 0.18512 0.19322 0.46863 1.00000
  H8 H 0.80678 0.81488 0.03137 1.00000
  H9 H 0.46701 0.68936 0.88591 1.00000
  H10 H 0.31064 0.53299 0.61409 1.00000
  H11 H 0.53299 0.31064 0.11409 1.00000
  H12 H 0.68936 0.46701 0.38591 1.00000
  Pt1 Pt 0.93971 0.68144 0.31416 1.00000
  Pt2 Pt 0.31856 0.06029 0.18584 1.00000
  Pt3 Pt 0.06029 0.31856 0.68584 1.00000
  Pt4 Pt 0.68144 0.93971 0.81416 1.00000
获取直接链接