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Pr3Mg3Ni2

Alexandria ALEX

Alex-ID: agm009185682 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Pr3Mg3Ni2
Alex-ID
agm009185682
元素数
3
位点数
8
空间群
P-62m (#189)
晶系
hexagonal
体积
197.77
ų
晶胞参数 a
7.7317
Å
晶胞参数 b
7.7317
Å
晶胞参数 c
3.8201
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Mg3Ni2
Pr
3.00 · 37.5%
Mg
3.00 · 37.5%
Ni
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0467
eV/atom
形成能
-0.1768
eV/atom
校正后总能量
-32.1180
eV
原始总能量
-32.1180
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
5.3177
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_165_spg189

分解产物

Pr11Mg9Ni4 Pr2MgNi2 PrMg3

计算时间

2024-04-22 17:16:19.050410

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: agm009185682).

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 agm009185682
data_agm009185682
_cell_length_a     7.73171
_cell_length_b     7.73171
_cell_length_c     3.82013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.76942
_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 0.00000 0.57615 0.50000 1.00000
  Pr2 Pr 0.57615 0.00000 0.50000 1.00000
  Pr3 Pr 0.42385 0.42385 0.50000 1.00000
  Mg1 Mg 0.00000 0.23156 0.00000 1.00000
  Mg2 Mg 0.23156 0.00000 0.00000 1.00000
  Mg3 Mg 0.76844 0.76844 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
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