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Sc3VOs4

Alexandria ALEX

Alex-ID: agm005995300 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc3VOs4
Alex-ID
agm005995300
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.36
ų
Cell a
3.1311
Å
Cell b
3.1311
Å
Cell c
12.9907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3VOs4
Sc
3.00 · 37.5%
Os
4.00 · 50.0%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.3607
eV/atom
Corrected total energy
-75.9180
eV
Raw total energy
-75.9180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
5.1734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Sc2VOs3 Sc5Os3 ScOs2

Computed at

2023-10-05 00:49:02.430390

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: agm005995300).

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 agm005995300
data_agm005995300
_cell_length_a     3.13109
_cell_length_b     3.13109
_cell_length_c     12.99070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.35699
_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 0.50000 0.50000 0.24695 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.75305 1.00000
  Os1 Os 0.00000 0.00000 0.88966 1.00000
  Os2 Os 0.00000 0.00000 0.11034 1.00000
  Os3 Os 0.00000 0.00000 0.37101 1.00000
  Os4 Os 0.00000 0.00000 0.62899 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
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