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Sc2Pa3Ru4

Alexandria ALEX

Alex-ID: agm005674441 · 空间群: C2/c (#15)

基础信息

化学式
Sc2Pa3Ru4
Alex-ID
agm005674441
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
374.80
ų
晶胞参数 a
6.8674
Å
晶胞参数 b
6.8674
Å
晶胞参数 c
8.0794
Å
α 角
97.31
°
β 角
97.31
°
γ 角
88.03
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Pa3Ru4
Sc
4.00 · 22.2%
Pa
6.00 · 33.3%
Ru
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1169
eV/atom
形成能
-0.4599
eV/atom
校正后总能量
-164.8039
eV
原始总能量
-164.8039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
15.6500
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1266_spg15

分解产物

Sc3PaRu4 PaRu Pa

计算时间

2023-06-28 05:32:04.304313

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: agm005674441).

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 agm005674441
data_agm005674441
_cell_length_a     6.86740
_cell_length_b     6.86744
_cell_length_c     8.07944
_cell_angle_alpha  97.31014
_cell_angle_beta   97.31035
_cell_angle_gamma  88.02670
_cell_volume       374.80446
_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
  Sc1 Sc 0.70098 0.48083 0.43204 1.00000
  Sc2 Sc 0.51917 0.29902 0.06796 1.00000
  Sc3 Sc 0.29902 0.51917 0.56796 1.00000
  Sc4 Sc 0.48083 0.70098 0.93204 1.00000
  Pa1 Pa 0.96393 0.67706 0.83013 1.00000
  Pa2 Pa 0.32294 0.03607 0.66987 1.00000
  Pa3 Pa 0.03607 0.32294 0.16987 1.00000
  Pa4 Pa 0.67706 0.96393 0.33013 1.00000
  Pa5 Pa 0.18859 0.81141 0.25000 1.00000
  Pa6 Pa 0.81141 0.18859 0.75000 1.00000
  Ru1 Ru 0.00145 0.77859 0.49429 1.00000
  Ru2 Ru 0.22141 0.99855 0.00571 1.00000
  Ru3 Ru 0.99855 0.22141 0.50571 1.00000
  Ru4 Ru 0.77859 0.00145 0.99429 1.00000
  Ru5 Ru 0.80629 0.61229 0.14696 1.00000
  Ru6 Ru 0.38771 0.19371 0.35304 1.00000
  Ru7 Ru 0.19371 0.38771 0.85304 1.00000
  Ru8 Ru 0.61229 0.80629 0.64696 1.00000
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