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Na4VCr(WO6)2

Alexandria ALEX

Alex-ID: agm011300962 · 空间群: P1 (#1)

基础信息

化学式
Na4VCr(WO6)2
Alex-ID
agm011300962
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
231.52
ų
晶胞参数 a
5.4605
Å
晶胞参数 b
5.5092
Å
晶胞参数 c
7.6963
Å
α 角
89.50
°
β 角
89.99
°
γ 角
89.92
°

组成

元素组成(原子分数)
组成信息
化学式
Na4VCr(WO6)2
Na
4.00 · 20.0%
V
1.00 · 5.0%
Cr
1.00 · 5.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
-2.2445
eV/atom
校正后总能量
-154.3138
eV
原始总能量
-133.4893
eV

电子结构

间接带隙
1.0654
eV
直接带隙
1.3524
eV
费米能级态密度
-0.0057
总磁矩
2.9980
μB

其他信息

原型 ID

ABC2D4E12_3_spg1

分解产物

Cr2WO6 Na2W2O7 Na3V3Cr2O12 Na2WO4

计算时间

2024-05-15 00:00:51.195440

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: agm011300962).

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 agm011300962
data_agm011300962
_cell_length_a     5.46054
_cell_length_b     5.50919
_cell_length_c     7.69629
_cell_angle_alpha  89.49897
_cell_angle_beta   89.98744
_cell_angle_gamma  89.91626
_cell_volume       231.51951
_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 0.99761 0.47635 0.75490 1.00000
  Na2 Na 0.50260 0.97827 0.22354 1.00000
  Na3 Na 0.99897 0.47600 0.22354 1.00000
  Na4 Na 0.49977 0.98721 0.75825 1.00000
  V1 V 0.49845 0.45821 0.48475 1.00000
  Cr1 Cr 0.99934 0.99925 0.00002 1.00000
  W1 W 0.00550 0.96640 0.49882 1.00000
  W2 W 0.49596 0.49853 0.98439 1.00000
  O1 O 0.70973 0.22116 0.52953 1.00000
  O2 O 0.94021 0.00735 0.25827 1.00000
  O3 O 0.72596 0.76193 0.97491 1.00000
  O4 O 0.78619 0.71279 0.53111 1.00000
  O5 O 0.23605 0.72485 0.02981 1.00000
  O6 O 0.55880 0.49476 0.25952 1.00000
  O7 O 0.43996 0.50476 0.74088 1.00000
  O8 O 0.76213 0.27245 0.97147 1.00000
  O9 O 0.22458 0.28753 0.46846 1.00000
  O10 O 0.27434 0.23521 0.02814 1.00000
  O11 O 0.05610 0.01199 0.74105 1.00000
  O12 O 0.28775 0.78260 0.46743 1.00000
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