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SrLaVSnO6

Alexandria ALEX

Alex-ID: agm011361835 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
SrLaVSnO6
Alex-ID
agm011361835
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
264.84
ų
Cell a
5.7819
Å
Cell b
5.6842
Å
Cell c
9.8571
Å
α angle
54.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaVSnO6
Sr
2.00 · 10.0%
La
2.00 · 10.0%
V
2.00 · 10.0%
Sn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-2.9382
eV/atom
Corrected total energy
-157.7390
eV
Raw total energy
-145.9475
eV

Electronic Structure

Indirect band gap
1.6907
eV
Direct band gap
1.6907
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

La2Sn2O7 Sr9LaV7O28 LaVO3 La2O3 Sn

Computed at

2024-05-05 03:44:35.591855

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: agm011361835).

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 agm011361835
data_agm011361835
_cell_length_a     5.78194
_cell_length_b     5.68422
_cell_length_c     9.85711
_cell_angle_alpha  54.83561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.83967
_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 0.71550 0.24284 0.24969 1.00000
  Sr2 Sr 0.28450 0.24284 0.74969 1.00000
  La1 La 0.20388 0.76242 0.25042 1.00000
  La2 La 0.79612 0.76242 0.75042 1.00000
  V1 V 0.25105 0.00124 0.49998 1.00000
  V2 V 0.74895 0.00124 0.99998 1.00000
  Sn1 Sn 0.25403 0.50068 0.99999 1.00000
  Sn2 Sn 0.74597 0.50068 0.49999 1.00000
  O1 O 0.73341 0.33954 0.75193 1.00000
  O2 O 0.26659 0.33954 0.25193 1.00000
  O3 O 0.45792 0.15695 0.04663 1.00000
  O4 O 0.54208 0.15695 0.54663 1.00000
  O5 O 0.45397 0.75155 0.45488 1.00000
  O6 O 0.54603 0.75155 0.95488 1.00000
  O7 O 0.96831 0.23986 0.04091 1.00000
  O8 O 0.03169 0.23986 0.54091 1.00000
  O9 O 0.96973 0.82557 0.45804 1.00000
  O10 O 0.03027 0.82557 0.95804 1.00000
  O11 O 0.22450 0.67933 0.74754 1.00000
  O12 O 0.77550 0.67933 0.24754 1.00000
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