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CaSc2VO6

Alexandria ALEX

Alex-ID: agm004952004 · Space group: P1 (#1)

Basic Information

Formula
CaSc2VO6
Alex-ID
agm004952004
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.28
ų
Cell a
5.3486
Å
Cell b
5.4017
Å
Cell c
5.7147
Å
α angle
62.00
°
β angle
62.80
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc2VO6
Ca
1.00 · 10.0%
Sc
2.00 · 20.0%
V
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-3.3785
eV/atom
Corrected total energy
-87.3176
eV
Raw total energy
-81.4218
eV

Electronic Structure

Indirect band gap
1.8194
eV
Direct band gap
1.8644
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CaVO3 Sc2O3

Computed at

2022-07-29 10:35:05.244292

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: agm004952004).

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 agm004952004
data_agm004952004
_cell_length_a     5.34864
_cell_length_b     5.40171
_cell_length_c     5.71467
_cell_angle_alpha  61.99981
_cell_angle_beta   62.80003
_cell_angle_gamma  60.50431
_cell_volume       121.27830
_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 0.80413 0.79796 0.60593 1.00000
  Sc1 Sc 0.52457 0.52743 0.42888 1.00000
  Sc2 Sc 0.02126 0.00884 0.95330 1.00000
  V1 V 0.32245 0.32343 0.04121 1.00000
  O1 O 0.57592 0.24059 0.23280 1.00000
  O2 O 0.23500 0.93363 0.23756 1.00000
  O3 O 0.93367 0.59077 0.23172 1.00000
  O4 O 0.37416 0.71079 0.75825 1.00000
  O5 O 0.71192 0.15758 0.75818 1.00000
  O6 O 0.15851 0.37059 0.76737 1.00000
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