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HEAS Data Platform · Materials Science Database

Ca2VMoO6

Alexandria ALEX

Alex-ID: agm010807101 · Space group: C2/m (#12)

Basic Information

Formula
Ca2VMoO6
Alex-ID
agm010807101
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.00
ų
Cell a
5.5148
Å
Cell b
5.5148
Å
Cell c
5.5475
Å
α angle
60.10
°
β angle
60.10
°
γ angle
60.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2VMoO6
Ca
2.00 · 20.0%
V
1.00 · 10.0%
Mo
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-2.7948
eV/atom
Corrected total energy
-81.6507
eV
Raw total energy
-72.2240
eV

Electronic Structure

Indirect band gap
1.1401
eV
Direct band gap
1.2137
eV
DOS at Fermi level
-0.0034
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CaVO3 CaMoO3

Computed at

2024-05-05 00:07:19.171935

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: agm010807101).

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 agm010807101
data_agm010807101
_cell_length_a     5.51483
_cell_length_b     5.51483
_cell_length_c     5.54747
_cell_angle_alpha  60.10390
_cell_angle_beta   60.10390
_cell_angle_gamma  60.57487
_cell_volume       120.00029
_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 0.75022 0.75022 0.73142 1.00000
  Ca2 Ca 0.24978 0.24978 0.26858 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  O1 O 0.23560 0.23560 0.86019 1.00000
  O2 O 0.76440 0.76440 0.13981 1.00000
  O3 O 0.80767 0.30134 0.69639 1.00000
  O4 O 0.30134 0.80767 0.69639 1.00000
  O5 O 0.19233 0.69866 0.30361 1.00000
  O6 O 0.69866 0.19233 0.30361 1.00000
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