V3CrO9

Alexandria ALEX

Alex-ID: agm005998798 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

V3CrO9

Alex-ID

agm005998798

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

418.46

Å³

Cell a

7.0785

Cell b

7.9820

Cell c

9.0613

α angle

73.37

β angle

67.01

γ angle

63.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3CrO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0072

eV/atom

Formation energy

-2.3387

eV/atom

Corrected total energy

-224.0134

Raw total energy

-197.2542

Electronic Structure

Indirect band gap

1.9422

Direct band gap

1.9853

DOS at Fermi level

0.0000

Total magnetisation

5.9989

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

V4Cr2O13 V2O5

Computed at

2023-08-10 09:49:52.553028

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: agm005998798).

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 agm005998798
data_agm005998798
_cell_length_a     7.07853
_cell_length_b     7.98205
_cell_length_c     9.06126
_cell_angle_alpha  73.36885
_cell_angle_beta   67.00859
_cell_angle_gamma  63.67879
_cell_volume       418.45753
_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 0.77893 0.56489 0.67505 1.00000
  V2 V 0.98113 0.06489 0.17505 1.00000
  V3 V 0.02285 0.93633 0.81398 1.00000
  V4 V 0.22685 0.43633 0.31398 1.00000
  V5 V 0.52494 0.25033 0.74423 1.00000
  V6 V 0.48050 0.75033 0.24423 1.00000
  Cr1 Cr 0.00291 0.50066 0.99461 1.00000
  Cr2 Cr 0.50183 0.00066 0.49461 1.00000
  O1 O 0.36006 0.19877 0.33492 1.00000
  O2 O 0.10625 0.69877 0.83492 1.00000
  O3 O 0.28816 0.29736 0.90173 1.00000
  O4 O 0.51274 0.79736 0.40173 1.00000
  O5 O 0.20289 0.01353 0.65262 1.00000
  O6 O 0.13095 0.51353 0.15262 1.00000
  O7 O 0.71801 0.70444 0.08734 1.00000
  O8 O 0.49022 0.20444 0.58734 1.00000
  O9 O 0.80065 0.98842 0.33668 1.00000
  O10 O 0.87425 0.48842 0.83668 1.00000
  O11 O 0.64329 0.80217 0.65436 1.00000
  O12 O 0.90017 0.30217 0.15436 1.00000
  O13 O 0.40436 0.54983 0.29961 1.00000
  O14 O 0.74620 0.04983 0.79961 1.00000
  O15 O 0.60428 0.44912 0.68817 1.00000
  O16 O 0.25842 0.94912 0.18817 1.00000
  O17 O 0.00043 0.00164 0.99456 1.00000
  O18 O 0.00337 0.50164 0.49456 1.00000

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