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Pm2PuRu3

Alexandria ALEX

Alex-ID: agm005682092 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Pm2PuRu3
Alex-ID
agm005682092
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
241.88
ų
晶胞参数 a
5.8633
Å
晶胞参数 b
5.8632
Å
晶胞参数 c
8.1245
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2PuRu3
Pm
4.00 · 33.3%
Pu
2.00 · 16.7%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2865
eV/atom
校正后总能量
-106.7596
eV
原始总能量
-106.7596
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
12.8269
总磁矩
5.7609
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Pm2PuRu3

计算时间

2023-08-24 16:06:14.343363

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: agm005682092).

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 agm005682092
data_agm005682092
_cell_length_a     5.86325
_cell_length_b     5.86325
_cell_length_c     8.12450
_cell_angle_alpha  90.00035
_cell_angle_beta   89.99966
_cell_angle_gamma  120.00003
_cell_volume       241.88213
_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 0.66667 0.33333 0.43838 1.00000
  Pm2 Pm 0.33333 0.66667 0.56162 1.00000
  Pm3 Pm 0.33333 0.66667 0.93838 1.00000
  Pm4 Pm 0.66667 0.33333 0.06162 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.16682 0.33363 0.25000 1.00000
  Ru2 Ru 0.33363 0.16682 0.75000 1.00000
  Ru3 Ru 0.83318 0.66637 0.75000 1.00000
  Ru4 Ru 0.16682 0.83318 0.25000 1.00000
  Ru5 Ru 0.83318 0.16682 0.75000 1.00000
  Ru6 Ru 0.66637 0.83318 0.25000 1.00000
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