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Li2Pr2As2O

Alexandria ALEX

Alex-ID: agm024604452 · 空间群: I4/mmm (#139)

基础信息

化学式
Li2Pr2As2O
Alex-ID
agm024604452
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
141.59
ų
晶胞参数 a
8.3170
Å
晶胞参数 b
8.3170
Å
晶胞参数 c
8.3170
Å
α 角
150.22
°
β 角
150.22
°
γ 角
42.62
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Pr2As2O
Li
2.00 · 28.6%
Pr
2.00 · 28.6%
As
2.00 · 28.6%
O
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-1.7104
eV/atom
校正后总能量
-39.6259
eV
原始总能量
-38.9236
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
0.4026
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Li3PrAs2 PrAs Pr2O3

计算时间

2025-05-05 06:01:17

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: agm024604452).

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 agm024604452
data_agm024604452
_cell_length_a     8.31696
_cell_length_b     8.31696
_cell_length_c     8.31696
_cell_angle_alpha  150.21659
_cell_angle_beta   150.21659
_cell_angle_gamma  42.62356
_cell_volume       141.59026
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.15341 0.15341 0.00000 1.00000
  Pr2 Pr 0.84659 0.84659 0.00000 1.00000
  As1 As 0.36042 0.36042 0.00000 1.00000
  As2 As 0.63958 0.63958 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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