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ScV2O2

Alexandria ALEX

Alex-ID: agm005284241 · Space group: I4_1/amd (#141)

Basic Information

Formula
ScV2O2
Alex-ID
agm005284241
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
304.62
ų
Cell a
7.3838
Å
Cell b
7.3838
Å
Cell c
7.3838
Å
α angle
114.00
°
β angle
114.00
°
γ angle
100.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScV2O2
Sc
4.00 · 20.0%
V
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
1.4142
eV/atom
Formation energy
-0.9885
eV/atom
Corrected total energy
-157.7107
eV
Raw total energy
-138.6364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
2.7365
Total magnetisation
4.1581
μB

Additional Information

Prototype ID

AB2C2_1117_spg141

Decomposition

Sc3VO6 V

Computed at

2023-05-08 08:20:51.205117

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: agm005284241).

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 agm005284241
data_agm005284241
_cell_length_a     7.38375
_cell_length_b     7.38375
_cell_length_c     7.38375
_cell_angle_alpha  114.00360
_cell_angle_beta   114.00360
_cell_angle_gamma  100.74346
_cell_volume       304.61725
_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 0.87500 0.12500 0.75000 1.00000
  Sc2 Sc 0.37500 0.12500 0.25000 1.00000
  Sc3 Sc 0.87500 0.62500 0.75000 1.00000
  Sc4 Sc 0.87500 0.12500 0.25000 1.00000
  V1 V 0.70182 0.49117 0.21065 1.00000
  V2 V 0.28052 0.49117 0.78935 1.00000
  V3 V 0.24117 0.53052 0.28935 1.00000
  V4 V 0.46948 0.75883 0.71065 1.00000
  V5 V 0.04818 0.75883 0.28935 1.00000
  V6 V 0.24117 0.95182 0.71065 1.00000
  V7 V 0.50883 0.71948 0.21065 1.00000
  V8 V 0.50883 0.29818 0.78935 1.00000
  O1 O 0.68423 0.34130 0.34293 1.00000
  O2 O 0.99838 0.34130 0.65707 1.00000
  O3 O 0.09130 0.24838 0.15707 1.00000
  O4 O 0.75162 0.90870 0.84293 1.00000
  O5 O 0.06577 0.90870 0.15707 1.00000
  O6 O 0.09130 0.93423 0.84293 1.00000
  O7 O 0.65870 0.00162 0.34293 1.00000
  O8 O 0.65870 0.31577 0.65707 1.00000
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