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NaSrTiNbO6

Alexandria ALEX

Alex-ID: agm011632004 · 空间群: Pc (#7)

基础信息

化学式
NaSrTiNbO6
Alex-ID
agm011632004
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
250.45
ų
晶胞参数 a
5.6337
Å
晶胞参数 b
5.6182
Å
晶胞参数 c
9.7159
Å
α 角
54.53
°
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
NaSrTiNbO6
Na
2.00 · 10.0%
Sr
2.00 · 10.0%
Ti
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-3.1871
eV/atom
校正后总能量
-165.1865
eV
原始总能量
-156.7590
eV

电子结构

间接带隙
2.1419
eV
直接带隙
2.1419
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE6_48_spg7

分解产物

NaNbO3 SrTiO3

计算时间

2024-05-10 10:36:30.881756

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: agm011632004).

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 agm011632004
data_agm011632004
_cell_length_a     5.63374
_cell_length_b     5.61825
_cell_length_c     9.71592
_cell_angle_alpha  54.52870
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.45115
_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
  Na1 Na 0.75319 0.26178 0.75355 1.00000
  Na2 Na 0.24681 0.26178 0.25355 1.00000
  Sr1 Sr 0.27214 0.76025 0.75186 1.00000
  Sr2 Sr 0.72786 0.76025 0.25186 1.00000
  Ti1 Ti 0.75396 0.51977 0.00140 1.00000
  Ti2 Ti 0.24604 0.51977 0.50140 1.00000
  Nb1 Nb 0.75715 0.00998 0.50445 1.00000
  Nb2 Nb 0.24285 0.00998 0.00445 1.00000
  O1 O 0.25559 0.69815 0.25021 1.00000
  O2 O 0.53079 0.25170 0.52015 1.00000
  O3 O 0.53231 0.79109 0.97626 1.00000
  O4 O 0.03435 0.19667 0.51554 1.00000
  O5 O 0.02645 0.72855 0.98062 1.00000
  O6 O 0.75443 0.28209 0.24598 1.00000
  O7 O 0.74441 0.69815 0.75021 1.00000
  O8 O 0.46921 0.25170 0.02015 1.00000
  O9 O 0.46769 0.79109 0.47626 1.00000
  O10 O 0.96565 0.19667 0.01554 1.00000
  O11 O 0.97355 0.72855 0.48062 1.00000
  O12 O 0.24557 0.28209 0.74598 1.00000
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