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NaNdYSbO6

Alexandria ALEX

Alex-ID: agm011506399 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式
NaNdYSbO6
Alex-ID
agm011506399
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
279.59
ų
晶胞参数 a
5.9712
Å
晶胞参数 b
5.6900
Å
晶胞参数 c
9.9654
Å
α 角
55.67
°
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
NaNdYSbO6
Na
2.00 · 10.0%
Nd
2.00 · 10.0%
Y
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0718
eV/atom
形成能
-2.9256
eV/atom
校正后总能量
-151.3639
eV
原始总能量
-142.9364
eV

电子结构

间接带隙
3.3110
eV
直接带隙
3.4756
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

Nd3SbO7 Y3SbO7 Na3SbO4

计算时间

2024-04-10 05:39:33.712223

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: agm011506399).

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 agm011506399
data_agm011506399
_cell_length_a     5.97116
_cell_length_b     5.68996
_cell_length_c     9.96540
_cell_angle_alpha  55.66734
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.59234
_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 0.23201 0.25729 0.74636 1.00000
  Na2 Na 0.76799 0.25729 0.24636 1.00000
  Nd1 Nd 0.22568 0.99748 0.49967 1.00000
  Nd2 Nd 0.77432 0.99748 0.99967 1.00000
  Y1 Y 0.32265 0.72593 0.24772 1.00000
  Y2 Y 0.67735 0.72593 0.74772 1.00000
  Sb1 Sb 0.75230 0.49876 0.49967 1.00000
  Sb2 Sb 0.24770 0.49876 0.99967 1.00000
  O1 O 0.79594 0.12792 0.72335 1.00000
  O2 O 0.20406 0.12792 0.22335 1.00000
  O3 O 0.68865 0.83296 0.27008 1.00000
  O4 O 0.31135 0.83296 0.77008 1.00000
  O5 O 0.91265 0.72205 0.56964 1.00000
  O6 O 0.08735 0.72205 0.06964 1.00000
  O7 O 0.54759 0.28419 0.44467 1.00000
  O8 O 0.45241 0.28419 0.94467 1.00000
  O9 O 0.48206 0.62655 0.56969 1.00000
  O10 O 0.51794 0.62655 0.06969 1.00000
  O11 O 0.04841 0.42686 0.42915 1.00000
  O12 O 0.95159 0.42686 0.92915 1.00000
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