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Pm2Pr6In

Alexandria ALEX

Alex-ID: agm005682310 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Pm2Pr6In
Alex-ID
agm005682310
元素数
3
位点数
18
空间群
Ibam (#72)
晶系
orthorhombic
体积
614.50
ų
晶胞参数 a
11.6492
Å
晶胞参数 b
6.4133
Å
晶胞参数 c
11.6492
Å
α 角
105.92
°
β 角
47.74
°
γ 角
105.92
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2Pr6In
Pm
4.00 · 22.2%
Pr
12.00 · 66.7%
In
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0795
eV/atom
形成能
-0.0418
eV/atom
校正后总能量
-82.7019
eV
原始总能量
-82.7019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
23.5207
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1975_spg15

分解产物

PmPr5In2 Pm5PrIn2 Pr

计算时间

2023-07-08 06:58:50.697483

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: agm005682310).

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 agm005682310
data_agm005682310
_cell_length_a     11.64917
_cell_length_b     6.41330
_cell_length_c     11.64917
_cell_angle_alpha  105.91641
_cell_angle_beta   47.74381
_cell_angle_gamma  105.91642
_cell_volume       614.50492
_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 0.17134 0.56776 0.32864 1.00000
  Pm2 Pm 0.67136 0.93224 0.82866 1.00000
  Pm3 Pm 0.82866 0.43224 0.67136 1.00000
  Pm4 Pm 0.32864 0.06776 0.17134 1.00000
  Pr1 Pr 0.35077 0.56538 0.49505 1.00000
  Pr2 Pr 0.50495 0.93462 0.64923 1.00000
  Pr3 Pr 0.64923 0.43462 0.50495 1.00000
  Pr4 Pr 0.49505 0.06538 0.35077 1.00000
  Pr5 Pr 0.08268 0.08318 0.58282 1.00000
  Pr6 Pr 0.41718 0.41682 0.91732 1.00000
  Pr7 Pr 0.91732 0.91682 0.41718 1.00000
  Pr8 Pr 0.58282 0.58318 0.08268 1.00000
  Pr9 Pr 0.14891 0.71881 0.00522 1.00000
  Pr10 Pr 0.99478 0.78119 0.85109 1.00000
  Pr11 Pr 0.85109 0.28119 0.99478 1.00000
  Pr12 Pr 0.00522 0.21881 0.14891 1.00000
  In1 In 0.74967 0.75000 0.25033 1.00000
  In2 In 0.25033 0.25000 0.74967 1.00000
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