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Pm2(PrSb)5

Alexandria ALEX

Alex-ID: agm003374597 · 空间群: C2/m (#12)

基础信息

化学式
Pm2(PrSb)5
Alex-ID
agm003374597
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
410.89
ų
晶胞参数 a
4.4877
Å
晶胞参数 b
7.7038
Å
晶胞参数 c
13.1022
Å
α 角
107.69
°
β 角
90.00
°
γ 角
106.93
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2(PrSb)5
Pm
2.00 · 16.7%
Pr
5.00 · 41.7%
Sb
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1240
eV/atom
形成能
-0.9211
eV/atom
校正后总能量
-65.0858
eV
原始总能量
-65.0858
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0152
eV
费米能级态密度
10.0056
总磁矩
0.0015
μB

其他信息

原型 ID

A2B5C5_55_spg12

分解产物

Pr4Sb3 PmPr3Sb4 Pm2(PrSb)3

计算时间

2022-02-08 20:54:30.863233

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: agm003374597).

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 agm003374597
data_agm003374597
_cell_length_a     4.48766
_cell_length_b     7.70382
_cell_length_c     13.10222
_cell_angle_alpha  107.68888
_cell_angle_beta   90.00000
_cell_angle_gamma  106.93353
_cell_volume       410.89367
_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 0.03906 0.07811 0.78484 1.00000
  Pm2 Pm 0.96094 0.92189 0.21516 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.65978 0.31955 0.04237 1.00000
  Pr3 Pr 0.72935 0.45870 0.34696 1.00000
  Pr4 Pr 0.27065 0.54130 0.65304 1.00000
  Pr5 Pr 0.34022 0.68045 0.95763 1.00000
  Sb1 Sb 0.11999 0.23997 0.42922 1.00000
  Sb2 Sb 0.68968 0.37936 0.79410 1.00000
  Sb3 Sb 0.31032 0.62064 0.20590 1.00000
  Sb4 Sb 0.88001 0.76003 0.57078 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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