导航

HEAS Data Platform · 材料科学计算数据库

UNiRuO6

Alexandria ALEX

Alex-ID: agm005076201 · 空间群: P-31c (#163)

基础信息

化学式
UNiRuO6
Alex-ID
agm005076201
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
211.51
ų
晶胞参数 a
5.2158
Å
晶胞参数 b
5.2158
Å
晶胞参数 c
8.9773
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
UNiRuO6
U
2.00 · 11.1%
Ni
2.00 · 11.1%
Ru
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1400
eV/atom
形成能
-2.1503
eV/atom
校正后总能量
-150.9000
eV
原始总能量
-138.1445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.3994
总磁矩
8.0337
μB

其他信息

原型 ID

ABCD6_10_spg163

分解产物

NiO UO3 RuO2

计算时间

2022-12-18 00:16:42.438917

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: agm005076201).

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 agm005076201
data_agm005076201
_cell_length_a     5.21582
_cell_length_b     5.21582
_cell_length_c     8.97733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.50651
_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
  U1 U 0.66667 0.33333 0.25000 1.00000
  U2 U 0.33333 0.66667 0.75000 1.00000
  Ni1 Ni 0.33333 0.66667 0.25000 1.00000
  Ni2 Ni 0.66667 0.33333 0.75000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.67874 0.67987 0.12567 1.00000
  O2 O 0.00114 0.32126 0.12567 1.00000
  O3 O 0.32126 0.00114 0.62567 1.00000
  O4 O 0.99886 0.67874 0.87433 1.00000
  O5 O 0.32012 0.32126 0.37433 1.00000
  O6 O 0.00114 0.67987 0.37433 1.00000
  O7 O 0.67988 0.00114 0.87433 1.00000
  O8 O 0.67874 0.99886 0.37433 1.00000
  O9 O 0.99886 0.32013 0.62567 1.00000
  O10 O 0.32012 0.99886 0.12567 1.00000
  O11 O 0.67988 0.67874 0.62567 1.00000
  O12 O 0.32126 0.32013 0.87433 1.00000
获取直接链接