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CeV(GaO3)2

Alexandria ALEX

Alex-ID: agm059541272 · Space group: C2/c (#15)

Basic Information

Formula
CeV(GaO3)2
Alex-ID
agm059541272
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.92
ų
Cell a
6.8860
Å
Cell b
6.8860
Å
Cell c
5.5981
Å
α angle
79.65
°
β angle
100.35
°
γ angle
98.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeV(GaO3)2
Ce
2.00 · 10.0%
V
2.00 · 10.0%
Ga
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-2.7299
eV/atom
Corrected total energy
-156.3195
eV
Raw total energy
-144.5280
eV

Electronic Structure

Indirect band gap
0.0082
eV
Direct band gap
0.0156
eV
DOS at Fermi level
15.6428
Total magnetisation
6.0010
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

VGaO3 CeO2 GaO

Computed at

2025-01-03 06:02:54

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: agm059541272).

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 agm059541272
data_agm059541272
_cell_length_a     6.88600
_cell_length_b     6.88600
_cell_length_c     5.59815
_cell_angle_alpha  79.65078
_cell_angle_beta   100.34922
_cell_angle_gamma  98.71472
_cell_volume       254.92326
_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 0.68540 0.68540 0.25000 1.00000
  Ce2 Ce 0.31460 0.31460 0.75000 1.00000
  V1 V 0.08797 0.08797 0.25000 1.00000
  V2 V 0.91203 0.91203 0.75000 1.00000
  Ga1 Ga 0.38580 0.81587 0.71637 1.00000
  Ga2 Ga 0.81587 0.38580 0.78363 1.00000
  Ga3 Ga 0.61420 0.18413 0.28363 1.00000
  Ga4 Ga 0.18413 0.61420 0.21637 1.00000
  O1 O 0.19629 0.98969 0.62731 1.00000
  O2 O 0.98969 0.19629 0.87269 1.00000
  O3 O 0.80371 0.01031 0.37269 1.00000
  O4 O 0.01031 0.80371 0.12731 1.00000
  O5 O 0.64373 0.88930 0.86076 1.00000
  O6 O 0.88930 0.64373 0.63924 1.00000
  O7 O 0.35627 0.11070 0.13924 1.00000
  O8 O 0.11070 0.35627 0.36076 1.00000
  O9 O 0.32159 0.59986 0.96274 1.00000
  O10 O 0.59986 0.32159 0.53726 1.00000
  O11 O 0.67841 0.40014 0.03726 1.00000
  O12 O 0.40014 0.67841 0.46274 1.00000
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