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Sr2VFeSbO3

Alexandria ALEX

Alex-ID: agm010877611 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Sr2VFeSbO3
Alex-ID
agm010877611
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
283.16
ų
Cell a
4.0387
Å
Cell b
4.0387
Å
Cell c
17.3594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2VFeSbO3
Sr
4.00 · 25.0%
V
2.00 · 12.5%
Fe
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-1.9838
eV/atom
Corrected total energy
-111.6547
eV
Raw total energy
-98.6109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
2.2247
Total magnetisation
10.8919
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

Sr16V8O31 VFe7 Sr(FeSb3)4 VFeSb SrO

Computed at

2024-03-07 10:57:44.090466

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: agm010877611).

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 agm010877611
data_agm010877611
_cell_length_a     4.03873
_cell_length_b     4.03873
_cell_length_c     17.35941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.15544
_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
  Sr1 Sr 0.00000 0.50000 0.78305 1.00000
  Sr2 Sr 0.50000 0.00000 0.21695 1.00000
  Sr3 Sr 0.00000 0.50000 0.57563 1.00000
  Sr4 Sr 0.50000 0.00000 0.42437 1.00000
  V1 V 0.50000 0.00000 0.67794 1.00000
  V2 V 0.00000 0.50000 0.32206 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.89255 1.00000
  Sb2 Sb 0.00000 0.50000 0.10745 1.00000
  O1 O 0.00000 0.00000 0.69213 1.00000
  O2 O 0.50000 0.50000 0.69213 1.00000
  O3 O 0.50000 0.50000 0.30787 1.00000
  O4 O 0.00000 0.00000 0.30787 1.00000
  O5 O 0.50000 0.00000 0.56294 1.00000
  O6 O 0.00000 0.50000 0.43706 1.00000
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