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Sc2VFeO6

Alexandria ALEX

Alex-ID: agm004952011 · Space group: P1 (#1)

Basic Information

Formula
Sc2VFeO6
Alex-ID
agm004952011
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.62
ų
Cell a
5.3151
Å
Cell b
5.2129
Å
Cell c
5.6298
Å
α angle
62.58
°
β angle
61.35
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2VFeO6
Sc
2.00 · 20.0%
V
1.00 · 10.0%
Fe
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-3.0469
eV/atom
Corrected total energy
-90.4622
eV
Raw total energy
-81.8334
eV

Electronic Structure

Indirect band gap
1.5634
eV
Direct band gap
1.6027
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0477
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Fe2O3 V2Fe2O7 V2FeO4 Sc2O3

Computed at

2022-07-31 04:26:59.426744

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: agm004952011).

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 agm004952011
data_agm004952011
_cell_length_a     5.31509
_cell_length_b     5.21292
_cell_length_c     5.62977
_cell_angle_alpha  62.58209
_cell_angle_beta   61.34805
_cell_angle_gamma  60.20192
_cell_volume       113.61669
_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 0.52169 0.52099 0.43205 1.00000
  Sc2 Sc 0.01067 0.02470 0.93886 1.00000
  V1 V 0.31878 0.31302 0.04841 1.00000
  Fe1 Fe 0.81270 0.80155 0.57334 1.00000
  O1 O 0.58895 0.22704 0.24152 1.00000
  O2 O 0.22868 0.95373 0.23879 1.00000
  O3 O 0.93760 0.59918 0.25510 1.00000
  O4 O 0.40828 0.69354 0.77052 1.00000
  O5 O 0.70960 0.11859 0.75318 1.00000
  O6 O 0.12463 0.40927 0.76343 1.00000
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