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Pm2Pr8Pb

Alexandria ALEX

Alex-ID: agm003533929 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm2Pr8Pb
Alex-ID
agm003533929
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
380.45
ų
晶胞参数 a
5.0991
Å
晶胞参数 b
8.2437
Å
晶胞参数 c
9.7238
Å
α 角
104.76
°
β 角
105.20
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2Pr8Pb
Pm
2.00 · 18.2%
Pr
8.00 · 72.7%
Pb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0544
eV/atom
形成能
-0.0784
eV/atom
校正后总能量
-52.3437
eV
原始总能量
-52.3437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
15.0253
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C8_278_spg12

分解产物

Pm5Pb3 Pm2Pr Pr

计算时间

2022-03-17 06:55:02.711768

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: agm003533929).

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 agm003533929
data_agm003533929
_cell_length_a     5.09913
_cell_length_b     8.24369
_cell_length_c     9.72385
_cell_angle_alpha  104.76380
_cell_angle_beta   105.20048
_cell_angle_gamma  90.00000
_cell_volume       380.44630
_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 0.77598 0.36667 0.55196 1.00000
  Pm2 Pm 0.22402 0.63333 0.44804 1.00000
  Pr1 Pr 0.40982 0.55883 0.81964 1.00000
  Pr2 Pr 0.67710 0.90797 0.35419 1.00000
  Pr3 Pr 0.86219 0.82015 0.72439 1.00000
  Pr4 Pr 0.95673 0.26906 0.91345 1.00000
  Pr5 Pr 0.13781 0.17985 0.27561 1.00000
  Pr6 Pr 0.32290 0.09203 0.64581 1.00000
  Pr7 Pr 0.59018 0.44117 0.18036 1.00000
  Pr8 Pr 0.04328 0.73094 0.08655 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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