Na2V2O5
Alexandria ALEXAlex-ID: agm005227096 · 空间群: P2_1/c (#14)
基础信息
化学式
Na2V2O5
Alex-ID
agm005227096
元素数
3
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,154.62
ų
晶胞参数 a
24.0701
Å
晶胞参数 b
5.5043
Å
晶胞参数 c
8.7149
Å
α 角
89.70
°
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
Na2V2O5
Na
16.00 · 22.2%
V
16.00 · 22.2%
O
40.00 · 55.6%
能量与稳定性
凸包上方能量
0.0957
eV/atom
形成能
-2.2891
eV/atom
校正后总能量
-530.1470
eV
原始总能量
-475.1434
eV
电子结构
间接带隙
1.2531
eV
直接带隙
1.2671
eV
费米能级态密度
-0.0140
总磁矩
16.0000
μB
其他信息
原型 ID
A2B2C5_2216_spg14
分解产物
Na3VO4 NaV2O4 Na3V3O8
计算时间
2024-10-10 20:46:48
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: agm005227096).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005227096
data_agm005227096
_cell_length_a 24.07006
_cell_length_b 5.50433
_cell_length_c 8.71494
_cell_angle_alpha 89.69520
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1154.62188
_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 0.73914 0.80701 0.50159 1.00000
Na2 Na 0.76086 0.80701 0.00159 1.00000
Na3 Na 0.27849 0.76611 0.73999 1.00000
Na4 Na 0.22151 0.76611 0.23999 1.00000
Na5 Na 0.53217 0.73726 0.91035 1.00000
Na6 Na 0.96783 0.73726 0.41035 1.00000
Na7 Na 0.01509 0.68655 0.82982 1.00000
Na8 Na 0.48491 0.68655 0.32982 1.00000
Na9 Na 0.51509 0.31345 0.67018 1.00000
Na10 Na 0.98491 0.31345 0.17018 1.00000
Na11 Na 0.03217 0.26274 0.58965 1.00000
Na12 Na 0.46783 0.26274 0.08965 1.00000
Na13 Na 0.77849 0.23389 0.76001 1.00000
Na14 Na 0.72151 0.23389 0.26001 1.00000
Na15 Na 0.23914 0.19299 0.99841 1.00000
Na16 Na 0.26086 0.19299 0.49841 1.00000
V1 V 0.58716 0.83977 0.53609 1.00000
V2 V 0.91284 0.83977 0.03609 1.00000
V3 V 0.11511 0.77933 0.52484 1.00000
V4 V 0.38489 0.77933 0.02484 1.00000
V5 V 0.86225 0.71806 0.69311 1.00000
V6 V 0.63775 0.71806 0.19311 1.00000
V7 V 0.16210 0.65985 0.87376 1.00000
V8 V 0.33790 0.65985 0.37376 1.00000
V9 V 0.66210 0.34015 0.62624 1.00000
V10 V 0.83790 0.34015 0.12624 1.00000
V11 V 0.36225 0.28194 0.80689 1.00000
V12 V 0.13775 0.28194 0.30689 1.00000
V13 V 0.61511 0.22067 0.97516 1.00000
V14 V 0.88489 0.22067 0.47516 1.00000
V15 V 0.08716 0.16023 0.96391 1.00000
V16 V 0.41284 0.16023 0.46391 1.00000
O1 O 0.88285 0.88898 0.51456 1.00000
O2 O 0.61715 0.88898 0.01456 1.00000
O3 O 0.09914 0.83741 0.92859 1.00000
O4 O 0.40086 0.83741 0.42859 1.00000
O5 O 0.79424 0.80342 0.73457 1.00000
O6 O 0.70576 0.80342 0.23457 1.00000
O7 O 0.92053 0.78210 0.82606 1.00000
O8 O 0.53259 0.72671 0.64122 1.00000
O9 O 0.57947 0.78210 0.32606 1.00000
O10 O 0.96741 0.72671 0.14122 1.00000
O11 O 0.21873 0.77418 0.97044 1.00000
O12 O 0.28127 0.77418 0.47044 1.00000
O13 O 0.17068 0.70998 0.66467 1.00000
O14 O 0.32932 0.70998 0.16467 1.00000
O15 O 0.04659 0.69955 0.56742 1.00000
O16 O 0.45341 0.69955 0.06742 1.00000
O17 O 0.65130 0.66313 0.58808 1.00000
O18 O 0.84870 0.66313 0.08808 1.00000
O19 O 0.36288 0.61148 0.84837 1.00000
O20 O 0.13712 0.61148 0.34837 1.00000
O21 O 0.86288 0.38852 0.65163 1.00000
O22 O 0.63712 0.38852 0.15163 1.00000
O23 O 0.15130 0.33687 0.91192 1.00000
O24 O 0.34870 0.33687 0.41192 1.00000
O25 O 0.54659 0.30045 0.93258 1.00000
O26 O 0.95341 0.30045 0.43258 1.00000
O27 O 0.67068 0.29002 0.83533 1.00000
O28 O 0.82932 0.29002 0.33533 1.00000
O29 O 0.71873 0.22582 0.52956 1.00000
O30 O 0.78127 0.22582 0.02956 1.00000
O31 O 0.03259 0.27329 0.85878 1.00000
O32 O 0.42053 0.21790 0.67394 1.00000
O33 O 0.46741 0.27329 0.35878 1.00000
O34 O 0.07947 0.21790 0.17394 1.00000
O35 O 0.29424 0.19658 0.76543 1.00000
O36 O 0.20576 0.19658 0.26543 1.00000
O37 O 0.59914 0.16259 0.57141 1.00000
O38 O 0.90086 0.16259 0.07141 1.00000
O39 O 0.38285 0.11102 0.98544 1.00000
O40 O 0.11715 0.11102 0.48544 1.00000
