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Ce4VO10

Alexandria ALEX

Alex-ID: agm005994892 · Space group: R-3m (#166)

Basic Information

Formula
Ce4VO10
Alex-ID
agm005994892
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.75
ų
Cell a
3.8126
Å
Cell b
3.8126
Å
Cell c
15.3118
Å
α angle
82.85
°
β angle
82.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4VO10
Ce
4.00 · 26.7%
V
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-3.5127
eV/atom
Corrected total energy
-135.1274
eV
Raw total energy
-126.4225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2843
Total magnetisation
0.9994
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

CeO2 VO2

Computed at

2023-08-08 11:26:39.993824

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: agm005994892).

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 agm005994892
data_agm005994892
_cell_length_a     3.81260
_cell_length_b     3.81260
_cell_length_c     15.31175
_cell_angle_alpha  82.84816
_cell_angle_beta   82.84818
_cell_angle_gamma  59.99999
_cell_volume       190.74928
_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 0.39421 0.39421 0.81738 1.00000
  Ce2 Ce 0.79809 0.79808 0.60575 1.00000
  Ce3 Ce 0.20191 0.20192 0.39425 1.00000
  Ce4 Ce 0.60579 0.60579 0.18262 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95691 0.95691 0.12928 1.00000
  O2 O 0.14912 0.14912 0.55265 1.00000
  O3 O 0.55293 0.55293 0.34120 1.00000
  O4 O 0.34343 0.34343 0.96970 1.00000
  O5 O 0.74522 0.74522 0.76435 1.00000
  O6 O 0.65657 0.65657 0.03030 1.00000
  O7 O 0.85088 0.85088 0.44735 1.00000
  O8 O 0.25478 0.25478 0.23565 1.00000
  O9 O 0.04309 0.04309 0.87072 1.00000
  O10 O 0.44707 0.44707 0.65880 1.00000
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