NbV7O20

Alexandria ALEX

Alex-ID: agm020746567 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NbV7O20

Alex-ID

agm020746567

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

446.86

Å³

Cell a

5.5435

Cell b

6.8651

Cell c

11.7419

α angle

90.00

β angle

89.84

γ angle

89.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NbV7O20

1.00 · 3.6%

7.00 · 25.0%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.0142

eV/atom

Formation energy

-2.3953

eV/atom

Corrected total energy

-240.1317

Raw total energy

-214.3119

Electronic Structure

Indirect band gap

1.6383

Direct band gap

1.7359

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB7C20_2_spg1

Decomposition

NbVO5 V2O5

Computed at

2024-11-06 00:02:20.248012

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020746567).

Reference

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}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020746567
data_agm020746567
_cell_length_a     5.54355
_cell_length_b     6.86508
_cell_length_c     11.74186
_cell_angle_alpha  90.00051
_cell_angle_beta   89.84332
_cell_angle_gamma  89.99041
_cell_volume       446.85728
_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 0.03236 0.15346 0.55943 1.00000
  V1 V 0.95328 0.34430 0.05666 1.00000
  V2 V 0.52931 0.84532 0.43703 1.00000
  V3 V 0.45601 0.65661 0.94502 1.00000
  V4 V 0.99123 0.97259 0.85218 1.00000
  V5 V 0.00475 0.53211 0.33908 1.00000
  V6 V 0.49147 0.02464 0.15329 1.00000
  V7 V 0.51450 0.48140 0.65801 1.00000
  O1 O 0.98381 0.00944 0.70354 1.00000
  O2 O 0.00933 0.47247 0.19227 1.00000
  O3 O 0.49302 0.97753 0.30149 1.00000
  O4 O 0.51454 0.54208 0.80394 1.00000
  O5 O 0.25964 0.33606 0.62934 1.00000
  O6 O 0.75625 0.16097 0.11920 1.00000
  O7 O 0.74013 0.66365 0.37149 1.00000
  O8 O 0.25814 0.84043 0.88445 1.00000
  O9 O 0.25123 0.66094 0.37242 1.00000
  O10 O 0.74930 0.84649 0.89257 1.00000
  O11 O 0.76233 0.34820 0.62655 1.00000
  O12 O 0.24810 0.15274 0.11758 1.00000
  O13 O 0.25729 0.98518 0.49840 1.00000
  O14 O 0.74941 0.49851 0.00271 1.00000
  O15 O 0.73952 0.99605 0.49425 1.00000
  O16 O 0.25286 0.49835 0.99579 1.00000
  O17 O 0.99996 0.19718 0.92194 1.00000
  O18 O 0.00371 0.31617 0.41799 1.00000
  O19 O 0.49449 0.80216 0.08148 1.00000
  O20 O 0.50403 0.68498 0.57190 1.00000

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