导航

HEAS Data Platform · 材料科学计算数据库

La(Pr3Co)2

Alexandria ALEX

Alex-ID: agm005808669 · 空间群: Immm (#71)

基础信息

化学式
La(Pr3Co)2
Alex-ID
agm005808669
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
544.82
ų
晶胞参数 a
8.9224
Å
晶胞参数 b
8.9224
Å
晶胞参数 c
8.9224
Å
α 角
108.57
°
β 角
113.29
°
γ 角
106.63
°

组成

元素组成(原子分数)
组成信息
化学式
La(Pr3Co)2
La
2.00 · 11.1%
Pr
12.00 · 66.7%
Co
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0871
eV/atom
形成能
0.0391
eV/atom
校正后总能量
-95.0526
eV
原始总能量
-95.0525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
22.3955
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C6_1464_spg71

分解产物

Pr4Co LaPr2Co

计算时间

2023-07-06 21:56:05.319056

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: agm005808669).

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 agm005808669
data_agm005808669
_cell_length_a     8.92243
_cell_length_b     8.92243
_cell_length_c     8.92243
_cell_angle_alpha  108.56832
_cell_angle_beta   113.28996
_cell_angle_gamma  106.62941
_cell_volume       544.81927
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.51705 0.81532 0.70172 1.00000
  Pr2 Pr 0.48295 0.18468 0.29828 1.00000
  Pr3 Pr 0.11360 0.81532 0.29828 1.00000
  Pr4 Pr 0.88640 0.18468 0.70172 1.00000
  Pr5 Pr 0.78202 0.01884 0.23682 1.00000
  Pr6 Pr 0.21798 0.98116 0.76318 1.00000
  Pr7 Pr 0.21798 0.45480 0.23682 1.00000
  Pr8 Pr 0.78202 0.54520 0.76318 1.00000
  Pr9 Pr 0.67888 0.32076 0.99963 1.00000
  Pr10 Pr 0.32112 0.67924 0.00037 1.00000
  Pr11 Pr 0.32112 0.32076 0.64188 1.00000
  Pr12 Pr 0.67888 0.67924 0.35812 1.00000
  Co1 Co 0.50000 0.11772 0.61772 1.00000
  Co2 Co 0.50000 0.88228 0.38228 1.00000
  Co3 Co 0.71012 0.71012 1.00000 1.00000
  Co4 Co 0.28988 0.28988 0.00000 1.00000
获取直接链接