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Y2NiRuO6

Alexandria ALEX

Alex-ID: agm005247573 · 空间群: P2_1/c (#14)

基础信息

化学式
Y2NiRuO6
Alex-ID
agm005247573
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
233.79
ų
晶胞参数 a
5.7452
Å
晶胞参数 b
5.3060
Å
晶胞参数 c
9.3318
Å
α 角
55.27
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y2NiRuO6
Y
4.00 · 20.0%
Ni
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0440
eV/atom
形成能
-2.5685
eV/atom
校正后总能量
-166.8406
eV
原始总能量
-154.0851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
10.1493
总磁矩
8.0051
μB

其他信息

原型 ID

ABC2D6_6_spg14

分解产物

NiO Y5(RuO6)2 Ni RuO2

计算时间

2023-05-08 12:12:17.390289

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: agm005247573).

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 agm005247573
data_agm005247573
_cell_length_a     5.74518
_cell_length_b     5.30597
_cell_length_c     9.33177
_cell_angle_alpha  55.27085
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.79067
_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
  Y1 Y 0.92353 0.27602 0.24874 1.00000
  Y2 Y 0.07647 0.72398 0.75126 1.00000
  Y3 Y 0.42353 0.72398 0.25126 1.00000
  Y4 Y 0.57647 0.27602 0.74874 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.54541 0.12447 0.25384 1.00000
  O2 O 0.45459 0.87553 0.74616 1.00000
  O3 O 0.04541 0.87553 0.24616 1.00000
  O4 O 0.95459 0.12447 0.75384 1.00000
  O5 O 0.19734 0.24377 0.43773 1.00000
  O6 O 0.80266 0.75623 0.56227 1.00000
  O7 O 0.69734 0.75623 0.06227 1.00000
  O8 O 0.30266 0.24377 0.93773 1.00000
  O9 O 0.69021 0.36907 0.44158 1.00000
  O10 O 0.30979 0.63093 0.55842 1.00000
  O11 O 0.19021 0.63093 0.05842 1.00000
  O12 O 0.80979 0.36907 0.94158 1.00000
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