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Pm4Pu3Ru5

Alexandria ALEX

Alex-ID: agm005693423 · 空间群: C2/m (#12)

基础信息

化学式
Pm4Pu3Ru5
Alex-ID
agm005693423
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
289.46
ų
晶胞参数 a
4.9038
Å
晶胞参数 b
6.3519
Å
晶胞参数 c
10.3815
Å
α 角
81.59
°
β 角
76.40
°
γ 角
67.33
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Pu3Ru5
Pm
4.00 · 33.3%
Pu
3.00 · 25.0%
Ru
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.2194
eV/atom
形成能
-0.0742
eV/atom
校正后总能量
-109.2677
eV
原始总能量
-109.2677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
22.5330
总磁矩
13.0972
μB

其他信息

原型 ID

A3B4C5_53_spg12

分解产物

Pm2PuRu2 PuRu

计算时间

2023-06-29 15:12:20.523246

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: agm005693423).

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 agm005693423
data_agm005693423
_cell_length_a     4.90384
_cell_length_b     6.35193
_cell_length_c     10.38151
_cell_angle_alpha  81.58828
_cell_angle_beta   76.39968
_cell_angle_gamma  67.32709
_cell_volume       289.45662
_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 0.14493 0.71466 0.99571 1.00000
  Pm2 Pm 0.11996 0.08405 0.67496 1.00000
  Pm3 Pm 0.88004 0.91595 0.32504 1.00000
  Pm4 Pm 0.85507 0.28534 0.00429 1.00000
  Pu1 Pu 0.20991 0.32090 0.26057 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.79009 0.67910 0.73943 1.00000
  Ru1 Ru 0.56362 0.00089 0.87151 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.60138 0.55887 0.24070 1.00000
  Ru4 Ru 0.39862 0.44113 0.75930 1.00000
  Ru5 Ru 0.43638 0.99911 0.12849 1.00000
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