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AcPm5Pr

Alexandria ALEX

Alex-ID: agm005758160 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
AcPm5Pr
Alex-ID
agm005758160
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
511.85
ų
晶胞参数 a
6.7937
Å
晶胞参数 b
6.7937
Å
晶胞参数 c
12.2751
Å
α 角
105.93
°
β 角
105.93
°
γ 角
96.98
°

组成

元素组成（原子分数）
组成信息
化学式
AcPm5Pr
Ac
2.00 · 14.3%
Pm
10.00 · 71.4%
Pr
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1159
eV/atom
形成能
0.0861
eV/atom
校正后总能量
-64.0851
eV
原始总能量
-64.0851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
21.7551
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_332_spg15

分解产物

Pm2Pr Ac12Pm5Pr Pm

计算时间

2023-07-14 23:40:46.332795

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: agm005758160).

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 agm005758160
data_agm005758160
_cell_length_a     6.79372
_cell_length_b     6.79372
_cell_length_c     12.27506
_cell_angle_alpha  105.93084
_cell_angle_beta   105.93084
_cell_angle_gamma  96.98252
_cell_volume       511.85258
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.38496 0.03041 0.83359 1.00000
  Pm2 Pm 0.46678 0.76128 0.53528 1.00000
  Pm3 Pm 0.03041 0.38496 0.33359 1.00000
  Pm4 Pm 0.83055 0.16945 0.75000 1.00000
  Pm5 Pm 0.23872 0.53322 0.96472 1.00000
  Pm6 Pm 0.76128 0.46678 0.03528 1.00000
  Pm7 Pm 0.16945 0.83055 0.25000 1.00000
  Pm8 Pm 0.96959 0.61504 0.66641 1.00000
  Pm9 Pm 0.53322 0.23872 0.46472 1.00000
  Pm10 Pm 0.61504 0.96959 0.16641 1.00000
  Pr1 Pr 0.48970 0.51030 0.75000 1.00000
  Pr2 Pr 0.51030 0.48970 0.25000 1.00000
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