Navigation

HEAS Data Platform · Materials Science Database

CaVBO5

Alexandria ALEX

Alex-ID: agm005064482 · Space group: C2/c (#15)

Basic Information

Formula
CaVBO5
Alex-ID
agm005064482
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
165.29
ų
Cell a
5.2231
Å
Cell b
5.2231
Å
Cell c
6.9229
Å
α angle
104.72
°
β angle
104.72
°
γ angle
105.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaVBO5
Ca
2.00 · 12.5%
V
2.00 · 12.5%
B
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-2.7728
eV/atom
Corrected total energy
-129.5428
eV
Raw total energy
-119.1559
eV

Electronic Structure

Indirect band gap
1.3989
eV
Direct band gap
1.4476
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Ca2V2O7 CaV2O6 CaB4O7

Computed at

2022-07-12 11:48:28.807459

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: agm005064482).

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 agm005064482
data_agm005064482
_cell_length_a     5.22308
_cell_length_b     5.22308
_cell_length_c     6.92288
_cell_angle_alpha  104.71953
_cell_angle_beta   104.71953
_cell_angle_gamma  105.41135
_cell_volume       165.28679
_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
  Ca1 Ca 0.33763 0.66237 0.25000 1.00000
  Ca2 Ca 0.66237 0.33763 0.75000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  B1 B 0.68621 0.31379 0.25000 1.00000
  B2 B 0.31379 0.68621 0.75000 1.00000
  O1 O 0.06811 0.93189 0.25000 1.00000
  O2 O 0.93189 0.06811 0.75000 1.00000
  O3 O 0.88000 0.30741 0.12387 1.00000
  O4 O 0.12000 0.69259 0.87613 1.00000
  O5 O 0.69259 0.12000 0.37613 1.00000
  O6 O 0.30741 0.88000 0.62387 1.00000
  O7 O 0.75952 0.61089 0.40034 1.00000
  O8 O 0.24048 0.38911 0.59966 1.00000
  O9 O 0.38911 0.24048 0.09966 1.00000
  O10 O 0.61089 0.75952 0.90034 1.00000
Get direct link