导航

HEAS Data Platform · 材料科学计算数据库

LiPm2O4

Alexandria ALEX

Alex-ID: agm096650682 · 空间群: P1 (#1)

基础信息

化学式
LiPm2O4
Alex-ID
agm096650682
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
117.34
ų
晶胞参数 a
3.6495
Å
晶胞参数 b
5.5691
Å
晶胞参数 c
6.1165
Å
α 角
74.87
°
β 角
90.45
°
γ 角
101.79
°

组成

元素组成(原子分数)
组成信息
化学式
LiPm2O4
Li
1.00 · 14.3%
Pm
2.00 · 28.6%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2567
eV/atom
形成能
-2.9885
eV/atom
校正后总能量
-52.1671
eV
原始总能量
-49.3580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0426
eV
费米能级态密度
5.2672
总磁矩
1.0479
μB

其他信息

原型 ID

AB2C4_337_spg12

分解产物

PmO2 Li2O Pm2O3

计算时间

2025-04-10 21:49:30

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: agm096650682).

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 agm096650682
data_agm096650682
_cell_length_a     3.64948
_cell_length_b     5.56905
_cell_length_c     6.11650
_cell_angle_alpha  74.87041
_cell_angle_beta   90.44587
_cell_angle_gamma  101.78668
_cell_volume       117.33718
_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 0.37573 0.45288 0.84282 1.00000
  Pm1 Pm 0.90911 0.93044 0.04013 1.00000
  Pm2 Pm 0.46115 0.07304 0.51226 1.00000
  O1 O 0.36532 0.77923 0.87561 1.00000
  O2 O 0.88167 0.83946 0.42831 1.00000
  O3 O 0.02399 0.23540 0.68655 1.00000
  O4 O 0.48304 0.18954 0.11433 1.00000
获取直接链接