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HEAS Data Platform · Materials Science Database

CeV2IO9

Alexandria ALEX

Alex-ID: agm003276972 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
CeV2IO9
Alex-ID
agm003276972
Elements
4
Sites
52
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
744.67
ų
Cell a
6.9959
Å
Cell b
7.3229
Å
Cell c
14.5358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeV2IO9
Ce
4.00 · 7.7%
V
8.00 · 15.4%
I
4.00 · 7.7%
O
36.00 · 69.2%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-2.2865
eV/atom
Corrected total energy
-400.2798
eV
Raw total energy
-361.5414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
25.2155
Total magnetisation
4.0574
μB

Additional Information

Prototype ID

ABC2D9_15_spg57

Decomposition

CeV2O7 I I2O5

Computed at

2022-05-20 05:37:12.727060

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: agm003276972).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003276972
data_agm003276972
_cell_length_a     6.99595
_cell_length_b     7.32286
_cell_length_c     14.53576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       744.67207
_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
  Ce1 Ce 0.16019 0.75000 0.95056 1.00000
  Ce2 Ce 0.83981 0.25000 0.04944 1.00000
  Ce3 Ce 0.16019 0.25000 0.54944 1.00000
  Ce4 Ce 0.83981 0.75000 0.45056 1.00000
  V1 V 0.53996 0.00000 0.25000 1.00000
  V2 V 0.46004 0.50000 0.75000 1.00000
  V3 V 0.46004 0.00000 0.75000 1.00000
  V4 V 0.53996 0.50000 0.25000 1.00000
  V5 V 0.18107 0.75000 0.22970 1.00000
  V6 V 0.81893 0.25000 0.77030 1.00000
  V7 V 0.18107 0.25000 0.27030 1.00000
  V8 V 0.81893 0.75000 0.72970 1.00000
  I1 I 0.70940 0.75000 0.05952 1.00000
  I2 I 0.29060 0.25000 0.94048 1.00000
  I3 I 0.70940 0.25000 0.44048 1.00000
  I4 I 0.29060 0.75000 0.55952 1.00000
  O1 O 0.82899 0.92880 0.98884 1.00000
  O2 O 0.17101 0.42880 0.01116 1.00000
  O3 O 0.82899 0.07120 0.51116 1.00000
  O4 O 0.17101 0.57120 0.48884 1.00000
  O5 O 0.17101 0.07120 0.01116 1.00000
  O6 O 0.82899 0.57120 0.98884 1.00000
  O7 O 0.17101 0.92880 0.48884 1.00000
  O8 O 0.82899 0.42880 0.51116 1.00000
  O9 O 0.47078 0.75000 0.00814 1.00000
  O10 O 0.52922 0.25000 0.99186 1.00000
  O11 O 0.47078 0.25000 0.49186 1.00000
  O12 O 0.52922 0.75000 0.50814 1.00000
  O13 O 0.67191 0.04598 0.15143 1.00000
  O14 O 0.32809 0.54598 0.84857 1.00000
  O15 O 0.67191 0.95402 0.34857 1.00000
  O16 O 0.32809 0.45402 0.65143 1.00000
  O17 O 0.32809 0.95402 0.84857 1.00000
  O18 O 0.67191 0.45402 0.15143 1.00000
  O19 O 0.32809 0.04598 0.65143 1.00000
  O20 O 0.67191 0.54598 0.34857 1.00000
  O21 O 0.46844 0.25000 0.27850 1.00000
  O22 O 0.53156 0.75000 0.72150 1.00000
  O23 O 0.46844 0.75000 0.22150 1.00000
  O24 O 0.53156 0.25000 0.77850 1.00000
  O25 O 0.25853 0.00000 0.25000 1.00000
  O26 O 0.74147 0.50000 0.75000 1.00000
  O27 O 0.74147 0.00000 0.75000 1.00000
  O28 O 0.25853 0.50000 0.25000 1.00000
  O29 O 0.00886 0.75000 0.31120 1.00000
  O30 O 0.99114 0.25000 0.68880 1.00000
  O31 O 0.00886 0.25000 0.18880 1.00000
  O32 O 0.99114 0.75000 0.81120 1.00000
  O33 O 0.07908 0.75000 0.12441 1.00000
  O34 O 0.92092 0.25000 0.87559 1.00000
  O35 O 0.07908 0.25000 0.37559 1.00000
  O36 O 0.92092 0.75000 0.62441 1.00000
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