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PrGa3NiIr

Alexandria ALEX

Alex-ID: agm005045488 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PrGa3NiIr
Alex-ID
agm005045488
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
228.64
ų
晶胞参数 a
6.3958
Å
晶胞参数 b
6.1221
Å
晶胞参数 c
6.5928
Å
α 角
117.67
°
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
PrGa3NiIr
Pr
2.00 · 16.7%
Ga
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2090
eV/atom
形成能
-0.4311
eV/atom
校正后总能量
-62.2073
eV
原始总能量
-62.2073
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
5.5199
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_367_spg63

分解产物

PrGa3Ni2 Ga9Ni13 Pr2Ga5Ir3 Pr2(Ga3Ir)3

计算时间

2022-07-06 09:39:42.531340

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: agm005045488).

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 agm005045488
data_agm005045488
_cell_length_a     6.39582
_cell_length_b     6.12214
_cell_length_c     6.59281
_cell_angle_alpha  117.66520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.63618
_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 0.26389 0.52778 1.00000
  Pr2 Pr 0.25000 0.73611 0.47222 1.00000
  Ga1 Ga 0.25000 0.17058 0.34116 1.00000
  Ga2 Ga 0.00000 0.28350 1.00000 1.00000
  Ga3 Ga 0.50000 0.71650 0.00000 1.00000
  Ga4 Ga 0.50000 0.28350 1.00000 1.00000
  Ga5 Ga 0.00000 0.71650 0.00000 1.00000
  Ga6 Ga 0.75000 0.82942 0.65884 1.00000
  Ni1 Ni 0.25000 0.97470 0.94940 1.00000
  Ni2 Ni 0.75000 0.02530 0.05060 1.00000
  Ir1 Ir 0.25000 0.37378 0.74756 1.00000
  Ir2 Ir 0.75000 0.62622 0.25244 1.00000
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