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HEAS Data Platform · Materials Science Database

VSnAsO5

Alexandria ALEX

Alex-ID: agm027902871 · Space group: P-1 (#2)

Basic Information

Formula
VSnAsO5
Alex-ID
agm027902871
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.62
ų
Cell a
5.4243
Å
Cell b
6.7749
Å
Cell c
7.1417
Å
α angle
112.45
°
β angle
107.48
°
γ angle
94.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSnAsO5
V
2.00 · 12.5%
Sn
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-1.9794
eV/atom
Corrected total energy
-116.7949
eV
Raw total energy
-106.4080
eV

Electronic Structure

Indirect band gap
1.0997
eV
Direct band gap
1.2438
eV
DOS at Fermi level
-0.0020
Total magnetisation
3.9998
μB

Additional Information

Prototype ID

ABCD5_54_spg12

Decomposition

As2O3 SnO2 V2O3

Computed at

2024-12-05 23:50:20

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: agm027902871).

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 agm027902871
data_agm027902871
_cell_length_a     5.42426
_cell_length_b     6.77487
_cell_length_c     7.14169
_cell_angle_alpha  112.44911
_cell_angle_beta   107.48128
_cell_angle_gamma  94.60755
_cell_volume       225.62317
_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 0.84197 0.36793 0.24831 1.00000
  V2 V 0.15803 0.63207 0.75169 1.00000
  Sn1 Sn 0.40907 0.22812 0.46694 1.00000
  Sn2 Sn 0.59093 0.77188 0.53306 1.00000
  As1 As 0.82881 0.80544 0.09965 1.00000
  As2 As 0.17119 0.19456 0.90035 1.00000
  O1 O 0.22285 0.50058 0.46304 1.00000
  O2 O 0.77715 0.49942 0.53696 1.00000
  O3 O 0.92519 0.08057 0.28012 1.00000
  O4 O 0.07481 0.91943 0.71988 1.00000
  O5 O 0.90327 0.26826 0.96854 1.00000
  O6 O 0.09673 0.73174 0.03146 1.00000
  O7 O 0.74921 0.65707 0.23111 1.00000
  O8 O 0.25079 0.34293 0.76889 1.00000
  O9 O 0.56209 0.76974 0.87523 1.00000
  O10 O 0.43791 0.23026 0.12477 1.00000
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