导航

HEAS Data Platform · 材料科学计算数据库

LiPIr

Alexandria ALEX

Alex-ID: agm069579727 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
LiPIr
Alex-ID
agm069579727
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
170.59
ų
晶胞参数 a
3.8623
Å
晶胞参数 b
6.5886
Å
晶胞参数 c
6.7036
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiPIr
Li
4.00 · 33.3%
P
4.00 · 33.3%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7202
eV/atom
校正后总能量
-73.3808
eV
原始总能量
-73.3808
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6497
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7961_spg57

分解产物

LiPIr

计算时间

2024-09-04 19:52:24.581346

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: agm069579727).

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 agm069579727
data_agm069579727
_cell_length_a     3.86226
_cell_length_b     6.58864
_cell_length_c     6.70359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.58639
_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 0.75000 0.51955 0.15802 1.00000
  Li2 Li 0.25000 0.98045 0.65802 1.00000
  Li3 Li 0.75000 0.01955 0.34198 1.00000
  Li4 Li 0.25000 0.48045 0.84198 1.00000
  P1 P 0.25000 0.71057 0.36781 1.00000
  P2 P 0.25000 0.21057 0.13219 1.00000
  P3 P 0.75000 0.78943 0.86781 1.00000
  P4 P 0.75000 0.28943 0.63219 1.00000
  Ir1 Ir 0.25000 0.85261 0.05198 1.00000
  Ir2 Ir 0.25000 0.35261 0.44802 1.00000
  Ir3 Ir 0.75000 0.14739 0.94802 1.00000
  Ir4 Ir 0.75000 0.64739 0.55198 1.00000
获取直接链接