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Pm6InCu2

Alexandria ALEX

Alex-ID: agm005802068 · 空间群: Immm (#71)

基础信息

化学式
Pm6InCu2
Alex-ID
agm005802068
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
515.11
ų
晶胞参数 a
8.7607
Å
晶胞参数 b
8.7607
Å
晶胞参数 c
8.7607
Å
α 角
106.03
°
β 角
108.68
°
γ 角
113.80
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6InCu2
Pm
12.00 · 66.7%
In
2.00 · 11.1%
Cu
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-0.1639
eV/atom
校正后总能量
-82.1366
eV
原始总能量
-82.1366
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
18.7096
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

Pm3In Pm PmCu

计算时间

2023-07-06 23:28:40.172049

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: agm005802068).

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 agm005802068
data_agm005802068
_cell_length_a     8.76070
_cell_length_b     8.76070
_cell_length_c     8.76070
_cell_angle_alpha  106.03169
_cell_angle_beta   108.68065
_cell_angle_gamma  113.79954
_cell_volume       515.11273
_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 0.53233 0.71767 0.81466 1.00000
  Pm2 Pm 0.46767 0.28233 0.18534 1.00000
  Pm3 Pm 0.09698 0.28233 0.81466 1.00000
  Pm4 Pm 0.90302 0.71767 0.18534 1.00000
  Pm5 Pm 0.80233 0.76255 0.56488 1.00000
  Pm6 Pm 0.19767 0.23745 0.43512 1.00000
  Pm7 Pm 0.19767 0.76255 0.96022 1.00000
  Pm8 Pm 0.80233 0.23745 0.03978 1.00000
  Pm9 Pm 0.69641 0.37582 0.67940 1.00000
  Pm10 Pm 0.30359 0.62418 0.32060 1.00000
  Pm11 Pm 0.30359 0.98299 0.67940 1.00000
  Pm12 Pm 0.69641 0.01701 0.32060 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.38289 0.88289 1.00000
  Cu2 Cu 0.50000 0.61711 0.11711 1.00000
  Cu3 Cu 0.64788 1.00000 0.64788 1.00000
  Cu4 Cu 0.35212 0.00000 0.35212 1.00000
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