导航

HEAS Data Platform · 材料科学计算数据库

LiErPt

Alexandria ALEX

Alex-ID: agm017182324 · 空间群: P2_1/m (#11)

基础信息

化学式
LiErPt
Alex-ID
agm017182324
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
349.45
ų
晶胞参数 a
7.1358
Å
晶胞参数 b
3.9274
Å
晶胞参数 c
12.4702
Å
α 角
90.00
°
β 角
89.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiErPt
Li
6.00 · 33.3%
Er
6.00 · 33.3%
Pt
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-0.8988
eV/atom
校正后总能量
-91.5667
eV
原始总能量
-91.5667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0290
eV
费米能级态密度
5.6245
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8944_spg11

分解产物

LiErPt

计算时间

2025-03-05 05:56:12

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: agm017182324).

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 agm017182324
data_agm017182324
_cell_length_a     7.13582
_cell_length_b     3.92739
_cell_length_c     12.47017
_cell_angle_alpha  90.00000
_cell_angle_beta   89.32293
_cell_angle_gamma  90.00000
_cell_volume       349.45437
_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 0.00983 0.25000 0.42000 1.00000
  Li2 Li 0.87730 0.25000 0.03846 1.00000
  Li3 Li 0.62058 0.75000 0.70095 1.00000
  Li4 Li 0.12270 0.75000 0.96154 1.00000
  Li5 Li 0.37942 0.25000 0.29905 1.00000
  Li6 Li 0.99017 0.75000 0.58000 1.00000
  Er1 Er 0.55177 0.75000 0.12149 1.00000
  Er2 Er 0.94067 0.25000 0.78322 1.00000
  Er3 Er 0.05933 0.75000 0.21678 1.00000
  Er4 Er 0.65917 0.75000 0.41615 1.00000
  Er5 Er 0.44823 0.25000 0.87851 1.00000
  Er6 Er 0.34083 0.25000 0.58385 1.00000
  Pt1 Pt 0.74194 0.25000 0.57870 1.00000
  Pt2 Pt 0.24003 0.75000 0.74903 1.00000
  Pt3 Pt 0.74104 0.75000 0.91379 1.00000
  Pt4 Pt 0.25806 0.75000 0.42130 1.00000
  Pt5 Pt 0.25896 0.25000 0.08621 1.00000
  Pt6 Pt 0.75997 0.25000 0.25097 1.00000
获取直接链接