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Sr2MgVO6

Alexandria ALEX

Alex-ID: agm002299208 · Space group: Fm-3m (#225)

Basic Information

Formula
Sr2MgVO6
Alex-ID
agm002299208
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
122.78
ų
Cell a
5.5788
Å
Cell b
5.5788
Å
Cell c
5.5788
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgVO6
Sr
2.00 · 20.0%
Mg
1.00 · 10.0%
O
6.00 · 60.0%
V
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-2.8231
eV/atom
Corrected total energy
-72.0726
eV
Raw total energy
-66.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.1498
Total magnetisation
0.9922
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sr3O5 SrO3 Sr3V2O8 MgO

Computed at

2018-10-17 05:56:27

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: agm002299208).

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 agm002299208
data_agm002299208
_cell_length_a     5.57881
_cell_length_b     5.57879
_cell_length_c     5.57881
_cell_angle_alpha  60.00028
_cell_angle_beta   60.00052
_cell_angle_gamma  60.00024
_cell_volume       122.77569
_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 0.74997 0.75005 0.74996 1.00000
  Sr2 Sr 0.25003 0.24997 0.25001 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.23825 0.76030 0.24114 1.00000
  O2 O 0.75968 0.24049 0.23890 1.00000
  O3 O 0.24050 0.23889 0.76095 1.00000
  O4 O 0.76175 0.23968 0.75887 1.00000
  O5 O 0.75949 0.76112 0.23906 1.00000
  O6 O 0.24034 0.75949 0.76112 1.00000
  V1 V 1.00000 0.00001 0.99999 1.00000
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