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HEAS Data Platform · Materials Science Database

SrV2O5

Alexandria ALEX

Alex-ID: agm029065660 · Space group: C2/c (#15)

Basic Information

Formula
SrV2O5
Alex-ID
agm029065660
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.17
ų
Cell a
5.8238
Å
Cell b
5.8238
Å
Cell c
7.3252
Å
α angle
76.36
°
β angle
103.64
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrV2O5
Sr
2.00 · 12.5%
V
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.7742
eV/atom
Corrected total energy
-133.8222
eV
Raw total energy
-120.0713
eV

Electronic Structure

Indirect band gap
0.7865
eV
Direct band gap
0.9492
eV
DOS at Fermi level
-0.1351
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C5_75_spg2

Decomposition

Sr2V2O7 V2O3

Computed at

2025-01-06 15:02:56

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: agm029065660).

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 agm029065660
data_agm029065660
_cell_length_a     5.82382
_cell_length_b     5.82382
_cell_length_c     7.32522
_cell_angle_alpha  76.35852
_cell_angle_beta   103.64148
_cell_angle_gamma  74.28754
_cell_volume       220.16679
_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 0.32236 0.32236 0.25000 1.00000
  Sr2 Sr 0.67764 0.67764 0.75000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.68274 0.68274 0.25000 1.00000
  V4 V 0.31726 0.31726 0.75000 1.00000
  O1 O 0.06030 0.06030 0.25000 1.00000
  O2 O 0.93970 0.93970 0.75000 1.00000
  O3 O 0.68742 0.89079 0.38964 1.00000
  O4 O 0.31258 0.10921 0.61036 1.00000
  O5 O 0.89079 0.68742 0.11036 1.00000
  O6 O 0.10921 0.31258 0.88964 1.00000
  O7 O 0.38268 0.75375 0.08998 1.00000
  O8 O 0.61732 0.24625 0.91002 1.00000
  O9 O 0.75375 0.38268 0.41002 1.00000
  O10 O 0.24625 0.61732 0.58998 1.00000
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