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Pm2Si4Ru3

Alexandria ALEX

Alex-ID: agm005678765 · 空间群: P2_1/c (#14)

基础信息

化学式
Pm2Si4Ru3
Alex-ID
agm005678765
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
300.70
ų
晶胞参数 a
7.2143
Å
晶胞参数 b
6.7052
Å
晶胞参数 c
6.7091
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Si4Ru3
Pm
4.00 · 22.2%
Si
8.00 · 44.4%
Ru
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1670
eV/atom
形成能
-0.6963
eV/atom
校正后总能量
-130.5749
eV
原始总能量
-130.5749
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0265
eV
费米能级态密度
7.9265
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Pm2Si5Ru3 PmSi Pm(SiRu)2

计算时间

2023-06-28 09:26:52.057053

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: agm005678765).

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 agm005678765
data_agm005678765
_cell_length_a     7.21426
_cell_length_b     6.70519
_cell_length_c     6.70909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.09695
_cell_volume       300.70055
_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 0.56134 0.18757 0.33223 1.00000
  Pm2 Pm 0.93866 0.81243 0.83223 1.00000
  Pm3 Pm 0.43866 0.81243 0.66777 1.00000
  Pm4 Pm 0.06134 0.18757 0.16777 1.00000
  Si1 Si 0.87907 0.11187 0.57044 1.00000
  Si2 Si 0.62093 0.88813 0.07044 1.00000
  Si3 Si 0.12093 0.88813 0.42956 1.00000
  Si4 Si 0.37907 0.11187 0.92956 1.00000
  Si5 Si 0.88441 0.52688 0.15638 1.00000
  Si6 Si 0.61559 0.47312 0.65638 1.00000
  Si7 Si 0.11559 0.47312 0.84362 1.00000
  Si8 Si 0.38441 0.52688 0.34362 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.75069 0.24731 0.86783 1.00000
  Ru4 Ru 0.74931 0.75269 0.36783 1.00000
  Ru5 Ru 0.24931 0.75269 0.13217 1.00000
  Ru6 Ru 0.25069 0.24731 0.63217 1.00000
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