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CaV6O23

Alexandria ALEX

Alex-ID: agm005276468 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CaV6O23
Alex-ID
agm005276468
Elements
3
Sites
30
Space group
Pm (#6)
Crystal system
monoclinic
Volume
443.66
ų
Cell a
3.6612
Å
Cell b
9.9344
Å
Cell c
12.4947
Å
α angle
77.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV6O23
Ca
1.00 · 3.3%
V
6.00 · 20.0%
O
23.00 · 76.7%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.8668
eV/atom
Corrected total energy
-226.7572
eV
Raw total energy
-200.5125
eV

Electronic Structure

Indirect band gap
0.0641
eV
Direct band gap
0.0643
eV
DOS at Fermi level
6.6531
Total magnetisation
5.9220
μB

Additional Information

Prototype ID

AB6C23_5_spg6

Decomposition

CaV2O6 CaO10 V2O5

Computed at

2023-05-15 01:11:10.591206

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: agm005276468).

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 agm005276468
data_agm005276468
_cell_length_a     3.66122
_cell_length_b     9.93435
_cell_length_c     12.49474
_cell_angle_alpha  77.48846
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.66415
_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 0.50000 0.72378 0.34066 1.00000
  V1 V 0.50000 0.94061 0.80330 1.00000
  V2 V 0.00000 0.05775 0.18277 1.00000
  V3 V 0.50000 0.10942 0.55261 1.00000
  V4 V 0.00000 0.91878 0.44581 1.00000
  V5 V 0.50000 0.86092 0.06462 1.00000
  V6 V 0.00000 0.13112 0.92513 1.00000
  O1 O 0.50000 0.52089 0.73340 1.00000
  O2 O 0.00000 0.43842 0.32246 1.00000
  O3 O 0.50000 0.96654 0.44576 1.00000
  O4 O 0.00000 0.04935 0.54175 1.00000
  O5 O 0.50000 0.80636 0.94153 1.00000
  O6 O 0.00000 0.18670 0.05617 1.00000
  O7 O 0.50000 0.42508 0.11299 1.00000
  O8 O 0.00000 0.51120 0.80530 1.00000
  O9 O 0.50000 0.71703 0.16391 1.00000
  O10 O 0.00000 0.27499 0.83487 1.00000
  O11 O 0.50000 0.11147 0.69129 1.00000
  O12 O 0.00000 0.87418 0.31103 1.00000
  O13 O 0.50000 0.49448 0.64263 1.00000
  O14 O 0.00000 0.54220 0.36511 1.00000
  O15 O 0.50000 0.26871 0.48833 1.00000
  O16 O 0.00000 0.75583 0.51157 1.00000
  O17 O 0.50000 0.00181 0.17081 1.00000
  O18 O 0.00000 0.98368 0.82855 1.00000
  O19 O 0.50000 0.83476 0.72175 1.00000
  O20 O 0.00000 0.14545 0.27913 1.00000
  O21 O 0.50000 0.07433 0.93625 1.00000
  O22 O 0.00000 0.91544 0.06459 1.00000
  O23 O 0.50000 0.47972 0.01490 1.00000
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