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Pm12Pr2Er5

Alexandria ALEX

Alex-ID: agm003372671 · 空间群: C2/m (#12)

基础信息

化学式
Pm12Pr2Er5
Alex-ID
agm003372671
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
652.56
ų
晶胞参数 a
9.3366
Å
晶胞参数 b
11.7200
Å
晶胞参数 c
8.9216
Å
α 角
128.91
°
β 角
90.00
°
γ 角
113.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12Pr2Er5
Pm
12.00 · 63.2%
Pr
2.00 · 10.5%
Er
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.2025
eV/atom
形成能
0.1990
eV/atom
校正后总能量
-85.6088
eV
原始总能量
-85.6088
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
21.4475
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_91_spg12

分解产物

Pm Pm2Pr PmEr2

计算时间

2022-02-07 13:01:40.297568

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: agm003372671).

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 agm003372671
data_agm003372671
_cell_length_a     9.33657
_cell_length_b     11.71997
_cell_length_c     8.92156
_cell_angle_alpha  128.91114
_cell_angle_beta   90.00000
_cell_angle_gamma  113.47311
_cell_volume       652.55708
_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 0.07942 0.15885 0.24341 1.00000
  Pm2 Pm 0.07019 0.76028 0.06071 1.00000
  Pm3 Pm 0.69010 0.76028 0.06071 1.00000
  Pm4 Pm 0.08099 0.65881 0.38304 1.00000
  Pm5 Pm 0.57782 0.65881 0.38304 1.00000
  Pm6 Pm 0.48121 0.96242 0.63397 1.00000
  Pm7 Pm 0.51879 0.03758 0.36603 1.00000
  Pm8 Pm 0.91901 0.34119 0.61696 1.00000
  Pm9 Pm 0.42218 0.34119 0.61696 1.00000
  Pm10 Pm 0.92981 0.23972 0.93929 1.00000
  Pm11 Pm 0.30990 0.23972 0.93929 1.00000
  Pm12 Pm 0.92058 0.84115 0.75659 1.00000
  Pr1 Pr 0.67583 1.00000 1.00000 1.00000
  Pr2 Pr 0.32417 0.00000 0.00000 1.00000
  Er1 Er 0.30734 0.61468 0.66200 1.00000
  Er2 Er 0.28603 0.57207 0.01186 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.71397 0.42793 0.98814 1.00000
  Er5 Er 0.69266 0.38532 0.33800 1.00000
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