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Pm5Pr8Sc

Alexandria ALEX

Alex-ID: agm006106959 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Pm5Pr8Sc
Alex-ID
agm006106959
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
496.36
ų
晶胞参数 a
8.6415
Å
晶胞参数 b
8.6415
Å
晶胞参数 c
8.6415
Å
α 角
110.42
°
β 角
107.59
°
γ 角
110.42
°

组成

元素组成（原子分数）
组成信息
化学式
Pm5Pr8Sc
Pm
5.00 · 35.7%
Pr
8.00 · 57.1%
Sc
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.2491
eV/atom
形成能
0.2474
eV/atom
校正后总能量
-64.8921
eV
原始总能量
-64.8921
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.5397
总磁矩
0.0011
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

Pm2Pr Pr Sc

计算时间

2023-08-13 18:46:46.110060

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: agm006106959).

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 agm006106959
data_agm006106959
_cell_length_a     8.64150
_cell_length_b     8.64148
_cell_length_c     8.64150
_cell_angle_alpha  110.41845
_cell_angle_beta   107.59319
_cell_angle_gamma  110.41830
_cell_volume       496.35799
_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 0.02297 0.30825 0.12649 1.00000
  Pm2 Pm 0.87351 0.89648 0.18177 1.00000
  Pm3 Pm 0.81824 0.69175 0.71472 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.28528 0.10352 0.97703 1.00000
  Pr1 Pr 0.17092 0.72609 0.06152 1.00000
  Pr2 Pr 0.93848 0.10940 0.66457 1.00000
  Pr3 Pr 0.74144 0.26449 0.34446 1.00000
  Pr4 Pr 0.65554 0.39698 0.92002 1.00000
  Pr5 Pr 0.52304 0.60302 0.25856 1.00000
  Pr6 Pr 0.55517 0.89060 0.82908 1.00000
  Pr7 Pr 0.33543 0.27391 0.44483 1.00000
  Pr8 Pr 0.07998 0.73551 0.47696 1.00000
  Sc1 Sc 0.25000 0.50000 0.75000 1.00000
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