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CeVHO5

Alexandria ALEX

Alex-ID: agm006797101 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CeVHO5
Alex-ID
agm006797101
Elements
4
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
395.05
ų
Cell a
11.9670
Å
Cell b
5.2549
Å
Cell c
6.7686
Å
α angle
68.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeVHO5
Ce
4.00 · 12.5%
V
4.00 · 12.5%
H
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-2.7299
eV/atom
Corrected total energy
-259.6910
eV
Raw total energy
-238.9172
eV

Electronic Structure

Indirect band gap
1.5246
eV
Direct band gap
1.5412
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_6_spg14

Decomposition

CeV2O7 CeO2 H2O

Computed at

2024-09-26 10:11:09.205789

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: agm006797101).

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 agm006797101
data_agm006797101
_cell_length_a     11.96701
_cell_length_b     5.25486
_cell_length_c     6.76859
_cell_angle_alpha  68.14359
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.04775
_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 0.05484 0.13707 0.70887 1.00000
  Ce2 Ce 0.55484 0.86293 0.79113 1.00000
  Ce3 Ce 0.94516 0.86293 0.29113 1.00000
  Ce4 Ce 0.44516 0.13707 0.20887 1.00000
  V1 V 0.35686 0.43777 0.62702 1.00000
  V2 V 0.85686 0.56223 0.87298 1.00000
  V3 V 0.64314 0.56223 0.37298 1.00000
  V4 V 0.14314 0.43777 0.12702 1.00000
  H1 H 0.17805 0.85833 0.46670 1.00000
  H2 H 0.67805 0.14167 0.03330 1.00000
  H3 H 0.82195 0.14167 0.53330 1.00000
  H4 H 0.32195 0.85833 0.96670 1.00000
  O1 O 0.10382 0.93435 0.47714 1.00000
  O2 O 0.60382 0.06565 0.02286 1.00000
  O3 O 0.89618 0.06565 0.52286 1.00000
  O4 O 0.39618 0.93435 0.97714 1.00000
  O5 O 0.06317 0.21158 0.03832 1.00000
  O6 O 0.56317 0.78842 0.46168 1.00000
  O7 O 0.93683 0.78842 0.96168 1.00000
  O8 O 0.43683 0.21158 0.53832 1.00000
  O9 O 0.27574 0.30798 0.20520 1.00000
  O10 O 0.77574 0.69202 0.29480 1.00000
  O11 O 0.72426 0.69202 0.79480 1.00000
  O12 O 0.22426 0.30798 0.70520 1.00000
  O13 O 0.16597 0.74544 0.92539 1.00000
  O14 O 0.66597 0.25456 0.57461 1.00000
  O15 O 0.83403 0.25456 0.07461 1.00000
  O16 O 0.33403 0.74544 0.42539 1.00000
  O17 O 0.07075 0.50312 0.33279 1.00000
  O18 O 0.57075 0.49688 0.16721 1.00000
  O19 O 0.92925 0.49688 0.66721 1.00000
  O20 O 0.42925 0.50312 0.83279 1.00000
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