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V3FeOs3

Alexandria ALEX

Alex-ID: agm005993874 · Space group: Cmmm (#65)

Basic Information

Formula
V3FeOs3
Alex-ID
agm005993874
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.58
ų
Cell a
5.7965
Å
Cell b
5.7965
Å
Cell c
5.8863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3FeOs3
V
6.00 · 42.9%
Fe
2.00 · 14.3%
Os
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2618
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-138.7624
eV
Raw total energy
-138.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.7910
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

V5Os3 VFe7 VOs5

Computed at

2023-08-06 20:41:24.050786

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: agm005993874).

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 agm005993874
data_agm005993874
_cell_length_a     5.79645
_cell_length_b     5.79645
_cell_length_c     5.88632
_cell_angle_alpha  89.99976
_cell_angle_beta   89.99976
_cell_angle_gamma  87.45603
_cell_volume       197.57857
_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
  V1 V 0.00000 0.00000 0.75127 1.00000
  V2 V 0.50000 0.00000 0.24203 1.00000
  V3 V 0.00000 0.50000 0.24203 1.00000
  V4 V 0.50000 1.00000 0.75797 1.00000
  V5 V 1.00000 0.50000 0.75797 1.00000
  V6 V 1.00000 1.00000 0.24873 1.00000
  Fe1 Fe 0.24682 0.24682 0.99999 1.00000
  Fe2 Fe 0.75318 0.75318 0.00001 1.00000
  Os1 Os 0.25693 0.25693 0.49999 1.00000
  Os2 Os 0.26651 0.73349 0.50000 1.00000
  Os3 Os 0.73349 0.26651 0.50000 1.00000
  Os4 Os 0.26647 0.73353 1.00000 1.00000
  Os5 Os 0.73353 0.26647 0.00000 1.00000
  Os6 Os 0.74307 0.74307 0.50001 1.00000
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