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NaVO2

Alexandria ALEX

Alex-ID: agm073264697 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
NaVO2
Alex-ID
agm073264697
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
133.27
ų
晶胞参数 a
3.0650
Å
晶胞参数 b
3.0650
Å
晶胞参数 c
16.4834
Å
α 角
84.65
°
β 角
95.35
°
γ 角
120.03
°

组成

元素组成（原子分数）
组成信息
化学式
NaVO2
Na
3.00 · 25.0%
V
3.00 · 25.0%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-2.3118
eV/atom
校正后总能量
-88.8038
eV
原始总能量
-79.5441
eV

电子结构

间接带隙
1.6869
eV
直接带隙
1.7151
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2_7614_spg166

分解产物

NaVO2

计算时间

2025-01-06 14:31:13

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: agm073264697).

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 agm073264697
data_agm073264697
_cell_length_a     3.06497
_cell_length_b     3.06497
_cell_length_c     16.48341
_cell_angle_alpha  84.65215
_cell_angle_beta   95.34785
_cell_angle_gamma  120.03491
_cell_volume       133.27491
_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 0.22261 0.77739 0.16721 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.77739 0.22261 0.83279 1.00000
  V1 V 0.38801 0.61199 0.66567 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.61199 0.38801 0.33433 1.00000
  O1 O 0.69905 0.30095 0.59870 1.00000
  O2 O 0.85586 0.14414 0.06698 1.00000
  O3 O 0.92302 0.07698 0.26736 1.00000
  O4 O 0.07698 0.92302 0.73264 1.00000
  O5 O 0.14414 0.85586 0.93302 1.00000
  O6 O 0.30095 0.69905 0.40130 1.00000
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