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Sr2VFeO5

Alexandria ALEX

Alex-ID: agm005151105 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2VFeO5
Alex-ID
agm005151105
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
245.54
ų
Cell a
3.2989
Å
Cell b
7.0670
Å
Cell c
10.8315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2VFeO5
Sr
4.00 · 22.2%
V
2.00 · 11.1%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-2.6030
eV/atom
Corrected total energy
-138.3575
eV
Raw total energy
-122.5046
eV

Electronic Structure

Indirect band gap
1.4637
eV
Direct band gap
1.4637
eV
DOS at Fermi level
-0.0004
Total magnetisation
10.0044
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Sr3(FeO3)2 Sr3V2O8 Fe

Computed at

2023-01-17 18:51:17.655372

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: agm005151105).

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 agm005151105
data_agm005151105
_cell_length_a     3.29888
_cell_length_b     7.06699
_cell_length_c     10.83146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49739
_cell_volume       245.54139
_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 0.85974 0.71948 0.79516 1.00000
  Sr2 Sr 0.09702 0.19403 0.67398 1.00000
  Sr3 Sr 0.14026 0.28052 0.29516 1.00000
  Sr4 Sr 0.90298 0.80597 0.17398 1.00000
  V1 V 0.78139 0.56278 0.51940 1.00000
  V2 V 0.21861 0.43722 0.01940 1.00000
  Fe1 Fe 0.54747 0.09495 0.95002 1.00000
  Fe2 Fe 0.45253 0.90505 0.45002 1.00000
  O1 O 0.35139 0.70278 0.00065 1.00000
  O2 O 0.69883 0.39765 0.90368 1.00000
  O3 O 0.49658 0.99316 0.78532 1.00000
  O4 O 0.27424 0.54848 0.64185 1.00000
  O5 O 0.92386 0.84772 0.55391 1.00000
  O6 O 0.64861 0.29722 0.50065 1.00000
  O7 O 0.30117 0.60235 0.40368 1.00000
  O8 O 0.50342 0.00684 0.28532 1.00000
  O9 O 0.72576 0.45152 0.14185 1.00000
  O10 O 0.07614 0.15228 0.05391 1.00000
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