Nb2O5

Alexandria ALEX

Alex-ID: agm005256370 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Nb2O5

Alex-ID

agm005256370

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

199.65

Å³

晶胞参数 a

7.6318

晶胞参数 b

3.8527

晶胞参数 c

6.7904

α 角

90.00

β 角

90.41

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nb2O5

4.00 · 28.6%

10.00 · 71.4%

能量与稳定性

凸包上方能量

0.0615

eV/atom

形成能

-2.9858

eV/atom

校正后总能量

-131.6622

原始总能量

-124.6393

电子结构

间接带隙

2.5914

直接带隙

2.7173

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5_62_spg11

分解产物

Nb2O5

计算时间

2022-12-12 10:57:53.238127

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: agm005256370).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005256370
data_agm005256370
_cell_length_a     7.63179
_cell_length_b     3.85270
_cell_length_c     6.79042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.41227
_cell_angle_gamma  90.00000
_cell_volume       199.65367
_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
  Nb1 Nb 0.09551 0.25000 0.80356 1.00000
  Nb2 Nb 0.28449 0.25000 0.26901 1.00000
  Nb3 Nb 0.71551 0.75000 0.73099 1.00000
  Nb4 Nb 0.90449 0.75000 0.19644 1.00000
  O1 O 0.03091 0.75000 0.85530 1.00000
  O2 O 0.17627 0.25000 0.55186 1.00000
  O3 O 0.19174 0.75000 0.25702 1.00000
  O4 O 0.29126 0.25000 0.97064 1.00000
  O5 O 0.50753 0.25000 0.32112 1.00000
  O6 O 0.49247 0.75000 0.67888 1.00000
  O7 O 0.70874 0.75000 0.02936 1.00000
  O8 O 0.80826 0.25000 0.74298 1.00000
  O9 O 0.82373 0.75000 0.44814 1.00000
  O10 O 0.96909 0.25000 0.14470 1.00000

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