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Pm2InNi3

Alexandria ALEX

Alex-ID: agm003433701 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Pm2InNi3
Alex-ID
agm003433701
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
247.93
ų
晶胞参数 a
5.8593
Å
晶胞参数 b
5.8593
Å
晶胞参数 c
8.2483
Å
α 角
108.28
°
β 角
108.28
°
γ 角
96.72
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2InNi3
Pm
4.00 · 33.3%
In
2.00 · 16.7%
Ni
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1586
eV/atom
形成能
-0.2654
eV/atom
校正后总能量
-62.4295
eV
原始总能量
-62.4295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
10.1899
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_132_spg69

分解产物

Pm2Ni7 PmInNi2 Pm2InNi2

计算时间

2022-02-13 17:34:49.355418

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: agm003433701).

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 agm003433701
data_agm003433701
_cell_length_a     5.85929
_cell_length_b     5.85929
_cell_length_c     8.24833
_cell_angle_alpha  108.27766
_cell_angle_beta   108.27766
_cell_angle_gamma  96.71936
_cell_volume       247.93252
_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
  Pm1 Pm 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.76510 0.76510 0.00000 1.00000
  Pm3 Pm 0.75000 0.25000 0.50000 1.00000
  Pm4 Pm 0.23490 0.23490 1.00000 1.00000
  In1 In 0.66521 0.66521 0.33041 1.00000
  In2 In 0.33479 0.33479 0.66959 1.00000
  Ni1 Ni 0.32177 0.84144 0.16322 1.00000
  Ni2 Ni 0.15856 0.67823 0.83678 1.00000
  Ni3 Ni 0.67823 0.15856 0.83678 1.00000
  Ni4 Ni 0.84144 0.32177 0.16322 1.00000
  Ni5 Ni 0.15825 0.15825 0.31650 1.00000
  Ni6 Ni 0.84175 0.84175 0.68350 1.00000
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