V3IrO9

Alexandria ALEX

Alex-ID: agm005997607 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

V3IrO9

Alex-ID

agm005997607

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

423.61

Å³

Cell a

7.0921

Cell b

8.0262

Cell c

9.0918

α angle

73.52

β angle

67.04

γ angle

63.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3IrO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0213

eV/atom

Formation energy

-2.0798

eV/atom

Corrected total energy

-215.7567

Raw total energy

-193.0234

Electronic Structure

Indirect band gap

0.7136

Direct band gap

0.7444

DOS at Fermi level

-0.3216

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

V4O9 V2O5 IrO2

Computed at

2023-08-10 09:13:51.759789

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: agm005997607).

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 agm005997607
data_agm005997607
_cell_length_a     7.09209
_cell_length_b     8.02622
_cell_length_c     9.09178
_cell_angle_alpha  73.52186
_cell_angle_beta   67.04378
_cell_angle_gamma  63.78070
_cell_volume       423.60992
_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 0.78107 0.56410 0.67545 1.00000
  V2 V 0.97939 0.06410 0.17545 1.00000
  V3 V 0.02505 0.93710 0.81352 1.00000
  V4 V 0.22434 0.43710 0.31352 1.00000
  V5 V 0.52855 0.25050 0.74434 1.00000
  V6 V 0.47661 0.75050 0.24434 1.00000
  Ir1 Ir 0.00268 0.50060 0.99453 1.00000
  Ir2 Ir 0.50219 0.00060 0.49453 1.00000
  O1 O 0.35919 0.19890 0.33789 1.00000
  O2 O 0.10402 0.69890 0.83789 1.00000
  O3 O 0.29094 0.30202 0.90326 1.00000
  O4 O 0.50377 0.80202 0.40326 1.00000
  O5 O 0.20723 0.01637 0.65276 1.00000
  O6 O 0.12364 0.51637 0.15276 1.00000
  O7 O 0.71461 0.69942 0.08573 1.00000
  O8 O 0.50024 0.19942 0.58573 1.00000
  O9 O 0.79707 0.98505 0.33632 1.00000
  O10 O 0.88157 0.48505 0.83632 1.00000
  O11 O 0.64521 0.80218 0.65115 1.00000
  O12 O 0.90146 0.30218 0.15115 1.00000
  O13 O 0.39948 0.55123 0.30087 1.00000
  O14 O 0.74843 0.05123 0.80087 1.00000
  O15 O 0.60719 0.44902 0.68753 1.00000
  O16 O 0.25626 0.94902 0.18753 1.00000
  O17 O 0.00152 0.00102 0.99451 1.00000
  O18 O 0.00295 0.50102 0.49451 1.00000

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