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Li2Pm2H5

Alexandria ALEX

Alex-ID: agm007132287 · 空间群: C2/c (#15)

基础信息

化学式
Li2Pm2H5
Alex-ID
agm007132287
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
216.38
ų
晶胞参数 a
9.1210
Å
晶胞参数 b
9.1210
Å
晶胞参数 c
7.2476
Å
α 角
67.96
°
β 角
67.96
°
γ 角
22.86
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Pm2H5
Li
4.00 · 22.2%
Pm
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1521
eV/atom
形成能
-0.4489
eV/atom
校正后总能量
-67.1345
eV
原始总能量
-67.1345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0223
eV
费米能级态密度
5.5133
总磁矩
0.5098
μB

其他信息

原型 ID

A2B2C5_482_spg46

分解产物

PmH2 Li LiH

计算时间

2024-03-15 19:09:40.786033

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: agm007132287).

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 agm007132287
data_agm007132287
_cell_length_a     9.12099
_cell_length_b     9.12099
_cell_length_c     7.24757
_cell_angle_alpha  67.96005
_cell_angle_beta   67.96005
_cell_angle_gamma  22.85965
_cell_volume       216.38312
_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 0.64712 0.58412 0.89068 1.00000
  Li2 Li 0.35288 0.41588 0.10932 1.00000
  Li3 Li 0.58412 0.64712 0.39068 1.00000
  Li4 Li 0.41588 0.35288 0.60932 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.02057 0.97943 0.75000 1.00000
  Pm4 Pm 0.97943 0.02057 0.25000 1.00000
  H1 H 0.52613 0.04216 0.65024 1.00000
  H2 H 0.95784 0.47387 0.84976 1.00000
  H3 H 0.04216 0.52613 0.15024 1.00000
  H4 H 0.47387 0.95784 0.34976 1.00000
  H5 H 0.69335 0.51630 0.64895 1.00000
  H6 H 0.30665 0.48370 0.35105 1.00000
  H7 H 0.51630 0.69335 0.14895 1.00000
  H8 H 0.48370 0.30665 0.85105 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.50000 0.00000 1.00000
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