导航

HEAS Data Platform · 材料科学计算数据库

Na2Nb2W2O13

Alexandria ALEX

Alex-ID: agm005526257 · 空间群: Cm (#8)

基础信息

化学式
Na2Nb2W2O13
Alex-ID
agm005526257
元素数
4
位点数
19
空间群
Cm (#8)
晶系
monoclinic
体积
293.42
ų
晶胞参数 a
7.4066
Å
晶胞参数 b
7.4152
Å
晶胞参数 c
7.4065
Å
α 角
117.93
°
β 角
119.30
°
γ 角
92.39
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Nb2W2O13
Na
2.00 · 10.5%
Nb
2.00 · 10.5%
W
2.00 · 10.5%
O
13.00 · 68.4%

能量与稳定性

凸包上方能量
0.1373
eV/atom
形成能
-2.3039
eV/atom
校正后总能量
-156.9153
eV
原始总能量
-139.0836
eV

电子结构

间接带隙
0.9318
eV
直接带隙
0.9940
eV
费米能级态密度
-0.0752
总磁矩
2.0943
μB

其他信息

原型 ID

A2B2C2D13_5_spg44

分解产物

NaNb3O8 Na2W4O13 NaO4 NaNbO3

计算时间

2023-08-16 09:12:25

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: agm005526257).

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 agm005526257
data_agm005526257
_cell_length_a     7.40655
_cell_length_b     7.41522
_cell_length_c     7.40655
_cell_angle_alpha  117.92629
_cell_angle_beta   119.29930
_cell_angle_gamma  92.39069
_cell_volume       293.41982
_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 0.16080 0.42698 0.79452 1.00000
  Na2 Na 0.63246 0.42698 0.26618 1.00000
  Nb1 Nb 0.10824 0.37747 0.26923 1.00000
  Nb2 Nb 0.12995 0.90474 0.77479 1.00000
  W1 W 0.61411 0.85891 0.73981 1.00000
  W2 W 0.11910 0.85891 0.24480 1.00000
  O1 O 0.43002 0.91726 0.85819 1.00000
  O2 O 0.43154 0.55523 0.49571 1.00000
  O3 O 0.42566 0.91752 0.49186 1.00000
  O4 O 0.05952 0.55523 0.12368 1.00000
  O5 O 0.05907 0.91726 0.48724 1.00000
  O6 O 0.03958 0.53423 0.49465 1.00000
  O7 O 0.80589 0.80482 0.62950 1.00000
  O8 O 0.80441 0.15977 0.98659 1.00000
  O9 O 0.79995 0.79190 0.99195 1.00000
  O10 O 0.17318 0.15977 0.35535 1.00000
  O11 O 0.17532 0.80482 0.99893 1.00000
  O12 O 0.20294 0.19955 0.99662 1.00000
  O13 O 0.57827 0.57866 0.00039 1.00000
获取直接链接