导航

HEAS Data Platform · 材料科学计算数据库

La6Pr8As

Alexandria ALEX

Alex-ID: agm072927770 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
La6Pr8As
Alex-ID
agm072927770
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
547.70
ų
晶胞参数 a
8.5190
Å
晶胞参数 b
8.5190
Å
晶胞参数 c
8.5190
Å
α 角
72.58
°
β 角
72.58
°
γ 角
72.58
°

组成

元素组成（原子分数）
组成信息
化学式
La6Pr8As
La
6.00 · 40.0%
Pr
8.00 · 53.3%
As
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1199
eV/atom
形成能
-0.0957
eV/atom
校正后总能量
-73.9205
eV
原始总能量
-73.9205
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
24.2713
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

LaPr La3Pr5 LaAs

计算时间

2024-10-05 09:16:58.019332

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: agm072927770).

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 agm072927770
data_agm072927770
_cell_length_a     8.51904
_cell_length_b     8.51904
_cell_length_c     8.51904
_cell_angle_alpha  72.57854
_cell_angle_beta   72.57854
_cell_angle_gamma  72.57854
_cell_volume       547.69553
_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
  La1 La 0.18376 0.60279 0.46152 1.00000
  La2 La 0.46152 0.18376 0.60279 1.00000
  La3 La 0.60279 0.46152 0.18376 1.00000
  La4 La 0.81624 0.39721 0.53848 1.00000
  La5 La 0.53848 0.81624 0.39721 1.00000
  La6 La 0.39721 0.53848 0.81624 1.00000
  Pr1 Pr 0.25234 0.25234 0.25234 1.00000
  Pr2 Pr 0.74766 0.74766 0.74766 1.00000
  Pr3 Pr 0.87922 0.04497 0.34316 1.00000
  Pr4 Pr 0.34316 0.87922 0.04497 1.00000
  Pr5 Pr 0.04497 0.34316 0.87922 1.00000
  Pr6 Pr 0.12078 0.95503 0.65684 1.00000
  Pr7 Pr 0.65684 0.12078 0.95503 1.00000
  Pr8 Pr 0.95503 0.65684 0.12078 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
获取直接链接