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V2FeSiO6

Alexandria ALEX

Alex-ID: agm004947992 · Space group: P1 (#1)

Basic Information

Formula
V2FeSiO6
Alex-ID
agm004947992
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.32
ų
Cell a
5.0302
Å
Cell b
5.1234
Å
Cell c
5.3907
Å
α angle
61.84
°
β angle
63.34
°
γ angle
59.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeSiO6
V
2.00 · 20.0%
Fe
1.00 · 10.0%
Si
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-2.4822
eV/atom
Corrected total energy
-86.6943
eV
Raw total energy
-76.3836
eV

Electronic Structure

Indirect band gap
1.5096
eV
Direct band gap
1.5376
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

V2FeO4 SiO2

Computed at

2022-07-31 07:39:39.376410

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: agm004947992).

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 agm004947992
data_agm004947992
_cell_length_a     5.03021
_cell_length_b     5.12336
_cell_length_c     5.39071
_cell_angle_alpha  61.83868
_cell_angle_beta   63.34390
_cell_angle_gamma  59.33482
_cell_volume       101.31620
_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 0.52654 0.52284 0.43283 1.00000
  V2 V 0.02261 0.00507 0.96266 1.00000
  Fe1 Fe 0.79951 0.80890 0.58054 1.00000
  Si1 Si 0.31960 0.32238 0.03572 1.00000
  O1 O 0.58007 0.22852 0.23610 1.00000
  O2 O 0.23889 0.96414 0.22652 1.00000
  O3 O 0.95914 0.56968 0.22813 1.00000
  O4 O 0.39552 0.69355 0.77478 1.00000
  O5 O 0.69033 0.13584 0.77353 1.00000
  O6 O 0.12939 0.41067 0.76439 1.00000
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