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Sc2TiNiO6

Alexandria ALEX

Alex-ID: agm002299481 · 空间群: R-3 (#148)

基础信息

化学式
Sc2TiNiO6
Alex-ID
agm002299481
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
113.53
ų
晶胞参数 a
5.5602
Å
晶胞参数 b
5.5590
Å
晶胞参数 c
5.5594
Å
α 角
57.16
°
β 角
57.14
°
γ 角
57.15
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2TiNiO6
Sc
2.00 · 20.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%
Ti
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0967
eV/atom
形成能
-3.1369
eV/atom
校正后总能量
-87.4602
eV
原始总能量
-81.0825
eV

电子结构

间接带隙
2.8833
eV
直接带隙
2.9329
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D6_17_spg2

分解产物

Sc2TiO5 Ti(NiO2)2 Sc2O3

计算时间

2018-10-18 02:01:25

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: agm002299481).

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 agm002299481
data_agm002299481
_cell_length_a     5.56017
_cell_length_b     5.55897
_cell_length_c     5.55943
_cell_angle_alpha  57.15606
_cell_angle_beta   57.14433
_cell_angle_gamma  57.15136
_cell_volume       113.52897
_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 0.79207 0.79200 0.79206 1.00000
  Sc2 Sc 0.20792 0.20799 0.20794 1.00000
  Ni1 Ni 0.50000 0.49999 0.50000 1.00000
  O1 O 0.36780 0.78720 0.11136 1.00000
  O2 O 0.78737 0.11142 0.36781 1.00000
  O3 O 0.11155 0.36772 0.78723 1.00000
  O4 O 0.63219 0.21279 0.88864 1.00000
  O5 O 0.88845 0.63227 0.21277 1.00000
  O6 O 0.21262 0.88857 0.63219 1.00000
  Ti1 Ti 1.00000 1.00000 1.00000 1.00000
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