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NaSrTaNbO6

Alexandria ALEX

Alex-ID: agm011476792 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NaSrTaNbO6
Alex-ID
agm011476792
元素数
5
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
261.05
ų
晶胞参数 a
5.7041
Å
晶胞参数 b
5.7041
Å
晶胞参数 c
8.0235
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.49
°

组成

元素组成（原子分数）
组成信息
化学式
NaSrTaNbO6
Na
2.00 · 10.0%
Sr
2.00 · 10.0%
Ta
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
0.0222
eV/atom
形成能
-3.1299
eV/atom
校正后总能量
-171.9593
eV
原始总能量
-163.5318
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0544
eV
费米能级态密度
5.9251
总磁矩
0.0026
μB

其他信息

原型 ID

ABCDE6_11_spg129

分解产物

Na5Sr3Nb8O24 NaTaO3 NaNbO2 Sr2Ta2O7

计算时间

2024-04-10 05:25:16.383218

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: agm011476792).

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 agm011476792
data_agm011476792
_cell_length_a     5.70408
_cell_length_b     5.70408
_cell_length_c     8.02347
_cell_angle_alpha  90.00093
_cell_angle_beta   90.00093
_cell_angle_gamma  90.49132
_cell_volume       261.04584
_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 0.25029 0.74971 0.00000 1.00000
  Na2 Na 0.74971 0.25029 0.00000 1.00000
  Sr1 Sr 0.25080 0.74920 0.50000 1.00000
  Sr2 Sr 0.74920 0.25080 0.50000 1.00000
  Ta1 Ta 0.75010 0.75010 0.24504 1.00000
  Ta2 Ta 0.24990 0.24990 0.75496 1.00000
  Nb1 Nb 0.74988 0.74988 0.75456 1.00000
  Nb2 Nb 0.25012 0.25012 0.24544 1.00000
  O1 O 0.00199 0.49783 0.74391 1.00000
  O2 O 0.49783 0.00199 0.74391 1.00000
  O3 O 0.99801 0.50217 0.25609 1.00000
  O4 O 0.50217 0.99801 0.25609 1.00000
  O5 O 0.78440 0.78440 0.00172 1.00000
  O6 O 0.21560 0.21560 0.99828 1.00000
  O7 O 0.00207 0.00207 0.71169 1.00000
  O8 O 0.99793 0.99793 0.28831 1.00000
  O9 O 0.71731 0.71731 0.49817 1.00000
  O10 O 0.28269 0.28269 0.50183 1.00000
  O11 O 0.49797 0.49797 0.77872 1.00000
  O12 O 0.50203 0.50203 0.22128 1.00000
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