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Sc5(RuO6)2

Alexandria ALEX

Alex-ID: agm005682085 · 空间群: C2/m (#12)

基础信息

化学式
Sc5(RuO6)2
Alex-ID
agm005682085
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
218.84
ų
晶胞参数 a
5.4818
Å
晶胞参数 b
6.4791
Å
晶胞参数 c
7.1255
Å
α 角
105.71
°
β 角
90.00
°
γ 角
115.03
°

组成

元素组成(原子分数)
组成信息
化学式
Sc5(RuO6)2
Sc
5.00 · 26.3%
Ru
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0559
eV/atom
形成能
-3.0362
eV/atom
校正后总能量
-167.3950
eV
原始总能量
-158.9675
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0519
eV
费米能级态密度
7.0463
总磁矩
2.7878
μB

其他信息

原型 ID

A2B5C12_285_spg12

分解产物

RuO4 RuO2 Sc2O3

计算时间

2023-06-26 02:28:43.434805

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: agm005682085).

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 agm005682085
data_agm005682085
_cell_length_a     5.48179
_cell_length_b     6.47909
_cell_length_c     7.12549
_cell_angle_alpha  105.70783
_cell_angle_beta   90.00000
_cell_angle_gamma  115.02646
_cell_volume       218.84034
_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 0.29636 0.59273 0.63899 1.00000
  Sc2 Sc 0.31293 0.62586 0.19042 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.68707 0.37414 0.80958 1.00000
  Sc5 Sc 0.70364 0.40727 0.36101 1.00000
  Ru1 Ru 0.77732 0.00000 0.00000 1.00000
  Ru2 Ru 0.22268 0.00000 0.00000 1.00000
  O1 O 0.98739 0.97477 0.20663 1.00000
  O2 O 0.07917 0.65190 0.89521 1.00000
  O3 O 0.57273 0.65190 0.89521 1.00000
  O4 O 0.10233 0.70036 0.43625 1.00000
  O5 O 0.59804 0.70036 0.43625 1.00000
  O6 O 0.50342 0.00684 0.81344 1.00000
  O7 O 0.49658 0.99316 0.18656 1.00000
  O8 O 0.89767 0.29964 0.56375 1.00000
  O9 O 0.40196 0.29964 0.56375 1.00000
  O10 O 0.92083 0.34810 0.10479 1.00000
  O11 O 0.42727 0.34810 0.10479 1.00000
  O12 O 0.01261 0.02523 0.79337 1.00000
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