V3AuO9

Alexandria ALEX

Alex-ID: agm005997470 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

V3AuO9

Alex-ID

agm005997470

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

459.95

Å³

Cell a

7.5821

Cell b

8.0541

Cell c

9.4569

α angle

70.94

β angle

66.37

γ angle

61.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3AuO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0293

eV/atom

Formation energy

-1.9185

eV/atom

Corrected total energy

-200.3957

Raw total energy

-177.6625

Electronic Structure

Indirect band gap

1.4863

Direct band gap

1.5119

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_273_spg15

Decomposition

V2O5 Au2O3

Computed at

2023-08-10 11:34:14.457273

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: agm005997470).

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 agm005997470
data_agm005997470
_cell_length_a     7.58206
_cell_length_b     8.05411
_cell_length_c     9.45694
_cell_angle_alpha  70.93520
_cell_angle_beta   66.36762
_cell_angle_gamma  61.92101
_cell_volume       459.95208
_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
  V1 V 0.76077 0.54914 0.65323 1.00000
  V2 V 0.03686 0.04913 0.15323 1.00000
  V3 V 0.96764 0.95192 0.83660 1.00000
  V4 V 0.24384 0.45191 0.33660 1.00000
  V5 V 0.50903 0.25032 0.74368 1.00000
  V6 V 0.49697 0.75032 0.24368 1.00000
  Au1 Au 0.00328 0.50058 0.99395 1.00000
  Au2 Au 0.50218 0.00059 0.49395 1.00000
  O1 O 0.38879 0.20787 0.32679 1.00000
  O2 O 0.07654 0.70787 0.82679 1.00000
  O3 O 0.27692 0.31018 0.89249 1.00000
  O4 O 0.52042 0.81018 0.39249 1.00000
  O5 O 0.09552 0.04520 0.67217 1.00000
  O6 O 0.18710 0.54520 0.17216 1.00000
  O7 O 0.72965 0.69132 0.09523 1.00000
  O8 O 0.48379 0.19133 0.59523 1.00000
  O9 O 0.90976 0.95746 0.31916 1.00000
  O10 O 0.81365 0.45747 0.81915 1.00000
  O11 O 0.61496 0.79340 0.66141 1.00000
  O12 O 0.93025 0.29339 0.16141 1.00000
  O13 O 0.41079 0.56180 0.33422 1.00000
  O14 O 0.69319 0.06180 0.83422 1.00000
  O15 O 0.59649 0.43812 0.65291 1.00000
  O16 O 0.31248 0.93812 0.15291 1.00000
  O17 O 0.00025 0.00019 0.99601 1.00000
  O18 O 0.00355 0.50019 0.49601 1.00000

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