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Sc2VCoO6

Alexandria ALEX

Alex-ID: agm004951997 · Space group: R3 (#146)

Basic Information

Formula
Sc2VCoO6
Alex-ID
agm004951997
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
107.06
ų
Cell a
5.1774
Å
Cell b
5.1774
Å
Cell c
5.4960
Å
α angle
61.90
°
β angle
61.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2VCoO6
Sc
2.00 · 20.0%
V
1.00 · 10.0%
Co
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-2.8743
eV/atom
Corrected total energy
-87.3979
eV
Raw total energy
-79.6281
eV

Electronic Structure

Indirect band gap
1.2241
eV
Direct band gap
1.3158
eV
DOS at Fermi level
-0.0018
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

V3(CoO4)2 Sc2O3 CoO

Computed at

2022-07-31 04:19:48.701391

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: agm004951997).

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 agm004951997
data_agm004951997
_cell_length_a     5.17739
_cell_length_b     5.17742
_cell_length_c     5.49598
_cell_angle_alpha  61.89509
_cell_angle_beta   61.89857
_cell_angle_gamma  60.00279
_cell_volume       107.06251
_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
  Sc1 Sc 0.52432 0.52426 0.42707 1.00000
  Sc2 Sc 0.02690 0.02696 0.91909 1.00000
  V1 V 0.31490 0.31498 0.05520 1.00000
  Co1 Co 0.82087 0.82084 0.53746 1.00000
  O1 O 0.60443 0.19258 0.26706 1.00000
  O2 O 0.19264 0.93593 0.26713 1.00000
  O3 O 0.93592 0.60437 0.26721 1.00000
  O4 O 0.44553 0.70045 0.75831 1.00000
  O5 O 0.70045 0.09565 0.75831 1.00000
  O6 O 0.09563 0.44557 0.75834 1.00000
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