导航

HEAS Data Platform · 材料科学计算数据库

PrGa3CoNi

Alexandria ALEX

Alex-ID: agm005045552 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PrGa3CoNi
Alex-ID
agm005045552
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
225.62
ų
晶胞参数 a
6.2755
Å
晶胞参数 b
6.7492
Å
晶胞参数 c
6.3058
Å
α 角
122.35
°
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
PrGa3CoNi
Pr
2.00 · 16.7%
Ga
6.00 · 50.0%
Co
2.00 · 16.7%
Ni
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2008
eV/atom
形成能
-0.3074
eV/atom
校正后总能量
-57.2475
eV
原始总能量
-57.2475
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
11.1069
总磁矩
0.0089
μB

其他信息

原型 ID

ABCD3_498_spg63

分解产物

PrGa3Ni Co

计算时间

2022-07-05 16:57:06.536360

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: agm005045552).

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 agm005045552
data_agm005045552
_cell_length_a     6.27549
_cell_length_b     6.74917
_cell_length_c     6.30582
_cell_angle_alpha  122.35438
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.61574
_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
  Pr1 Pr 0.75000 0.24660 0.49319 1.00000
  Pr2 Pr 0.25000 0.75340 0.50681 1.00000
  Ga1 Ga 0.25000 0.25072 0.50144 1.00000
  Ga2 Ga 0.00000 0.24880 0.00000 1.00000
  Ga3 Ga 0.50000 0.75120 1.00000 1.00000
  Ga4 Ga 0.50000 0.24880 0.00000 1.00000
  Ga5 Ga 0.00000 0.75120 1.00000 1.00000
  Ga6 Ga 0.75000 0.74928 0.49856 1.00000
  Co1 Co 0.25000 0.04179 0.08358 1.00000
  Co2 Co 0.75000 0.95821 0.91642 1.00000
  Ni1 Ni 0.25000 0.46182 0.92364 1.00000
  Ni2 Ni 0.75000 0.53818 0.07636 1.00000
获取直接链接