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LiYPt

Alexandria ALEX

Alex-ID: agm017237853 · 空间群: P2_1/m (#11)

基础信息

化学式
LiYPt
Alex-ID
agm017237853
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
359.54
ų
晶胞参数 a
7.2004
Å
晶胞参数 b
3.9636
Å
晶胞参数 c
12.5988
Å
α 角
90.00
°
β 角
90.61
°
γ 角
90.00
°

组成

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

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8650
eV/atom
校正后总能量
-102.3587
eV
原始总能量
-102.3587
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
6.2111
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_268_spg11

分解产物

LiYPt

计算时间

2025-03-29 13:27:18

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: agm017237853).

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 agm017237853
data_agm017237853
_cell_length_a     7.20044
_cell_length_b     3.96357
_cell_length_c     12.59881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.60568
_cell_angle_gamma  90.00000
_cell_volume       359.54297
_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 0.49021 0.25000 0.91995 1.00000
  Li2 Li 0.62340 0.25000 0.53862 1.00000
  Li3 Li 0.87761 0.75000 0.20022 1.00000
  Li4 Li 0.37660 0.75000 0.46138 1.00000
  Li5 Li 0.12239 0.25000 0.79978 1.00000
  Li6 Li 0.50979 0.75000 0.08005 1.00000
  Y1 Y 0.94972 0.75000 0.62218 1.00000
  Y2 Y 0.55816 0.25000 0.28405 1.00000
  Y3 Y 0.44184 0.75000 0.71595 1.00000
  Y4 Y 0.84022 0.75000 0.91666 1.00000
  Y5 Y 0.05028 0.25000 0.37782 1.00000
  Y6 Y 0.15978 0.25000 0.08334 1.00000
  Pt1 Pt 0.75560 0.25000 0.07924 1.00000
  Pt2 Pt 0.25883 0.75000 0.24858 1.00000
  Pt3 Pt 0.75635 0.75000 0.41513 1.00000
  Pt4 Pt 0.24440 0.75000 0.92076 1.00000
  Pt5 Pt 0.24365 0.25000 0.58487 1.00000
  Pt6 Pt 0.74117 0.25000 0.75142 1.00000
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