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CaVO2

Alexandria ALEX

Alex-ID: agm005228243 · Space group: I4/m (#87)

Basic Information

Formula
CaVO2
Alex-ID
agm005228243
Elements
3
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
211.82
ų
Cell a
8.4074
Å
Cell b
8.4074
Å
Cell c
8.4074
Å
α angle
91.95
°
β angle
91.95
°
γ angle
158.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaVO2
Ca
4.00 · 25.0%
V
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2697
eV/atom
Formation energy
-2.4576
eV/atom
Corrected total energy
-123.4697
eV
Raw total energy
-111.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0385
Total magnetisation
10.1801
μB

Additional Information

Prototype ID

ABC2_1629_spg87

Decomposition

CaV2O4 V CaO

Computed at

2023-05-07 08:31:41.953567

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: agm005228243).

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 agm005228243
data_agm005228243
_cell_length_a     8.40738
_cell_length_b     8.40738
_cell_length_c     8.40738
_cell_angle_alpha  91.95065
_cell_angle_beta   91.95065
_cell_angle_gamma  158.73650
_cell_volume       211.81567
_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 0.66563 0.37824 0.04387 1.00000
  Ca2 Ca 0.33437 0.62176 0.95613 1.00000
  Ca3 Ca 0.37824 0.33437 0.71261 1.00000
  Ca4 Ca 0.62176 0.66563 0.28739 1.00000
  V1 V 0.96325 0.35250 0.31574 1.00000
  V2 V 0.35250 0.03675 0.38925 1.00000
  V3 V 0.64750 0.96325 0.61075 1.00000
  V4 V 0.03675 0.64750 0.68426 1.00000
  O1 O 0.65964 0.14036 0.80000 1.00000
  O2 O 0.14036 0.34036 0.48072 1.00000
  O3 O 0.85964 0.65964 0.51928 1.00000
  O4 O 0.34036 0.85964 0.20000 1.00000
  O5 O 0.96694 0.18047 0.14741 1.00000
  O6 O 0.18047 0.03306 0.21352 1.00000
  O7 O 0.03306 0.81953 0.85259 1.00000
  O8 O 0.81953 0.96694 0.78648 1.00000
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