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Pm3Pu2Se5

Alexandria ALEX

Alex-ID: agm036723391 · 空间群: C2/m (#12)

基础信息

化学式
Pm3Pu2Se5
Alex-ID
agm036723391
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
257.15
ų
晶胞参数 a
7.2356
Å
晶胞参数 b
7.2356
Å
晶胞参数 c
10.1960
Å
α 角
62.01
°
β 角
117.99
°
γ 角
146.45
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Pu2Se5
Pm
3.00 · 30.0%
Pu
2.00 · 20.0%
Se
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-1.7322
eV/atom
校正后总能量
-77.6910
eV
原始总能量
-77.6910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
18.0695
总磁矩
11.6463
μB

其他信息

原型 ID

A2B3C5_230_spg12

分解产物

PmPuSe2 Pm2PuSe3

计算时间

2024-12-12 01:10:07

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: agm036723391).

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 agm036723391
data_agm036723391
_cell_length_a     7.23564
_cell_length_b     7.23564
_cell_length_c     10.19596
_cell_angle_alpha  62.01414
_cell_angle_beta   117.98586
_cell_angle_gamma  146.45035
_cell_volume       257.15074
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.20315 0.79685 0.30157 1.00000
  Pm3 Pm 0.79685 0.20315 0.69843 1.00000
  Pu1 Pu 0.40077 0.59923 0.09856 1.00000
  Pu2 Pu 0.59923 0.40077 0.90144 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.59866 0.40134 0.39663 1.00000
  Se3 Se 0.40134 0.59866 0.60337 1.00000
  Se4 Se 0.80124 0.19876 0.19539 1.00000
  Se5 Se 0.19876 0.80124 0.80461 1.00000
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