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NaVSbO4

Alexandria ALEX

Alex-ID: agm005060880 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
NaVSbO4
Alex-ID
agm005060880
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
190.13
ų
晶胞参数 a
6.3568
Å
晶胞参数 b
6.4243
Å
晶胞参数 c
6.6934
Å
α 角
121.40
°
β 角
90.00
°
γ 角
119.65
°

组成

元素组成（原子分数）
组成信息
化学式
NaVSbO4
Na
2.00 · 14.3%
V
2.00 · 14.3%
Sb
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1146
eV/atom
形成能
-2.0573
eV/atom
校正后总能量
-97.5882
eV
原始总能量
-88.6059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0347
eV
费米能级态密度
1.3807
总磁矩
3.9874
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Na2Sb4O7 NaSbO3 NaV2O4 V2O3

计算时间

2022-07-16 05:27:43.798158

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: agm005060880).

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 agm005060880
data_agm005060880
_cell_length_a     6.35681
_cell_length_b     6.42429
_cell_length_c     6.69337
_cell_angle_alpha  121.39551
_cell_angle_beta   90.00000
_cell_angle_gamma  119.65315
_cell_volume       190.13480
_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 0.86549 0.73098 0.11549 1.00000
  Na2 Na 0.13451 0.26902 0.88451 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.73422 0.46843 0.68924 1.00000
  O2 O 0.30119 0.03503 0.26751 1.00000
  O3 O 0.73383 0.03503 0.26751 1.00000
  O4 O 0.73422 0.46843 0.27920 1.00000
  O5 O 0.26578 0.53157 0.72080 1.00000
  O6 O 0.69881 0.96497 0.73249 1.00000
  O7 O 0.26617 0.96497 0.73249 1.00000
  O8 O 0.26578 0.53157 0.31076 1.00000
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