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V2ReSnO8

Alexandria ALEX

Alex-ID: agm004900501 · Space group: Cmmm (#65)

Basic Information

Formula
V2ReSnO8
Alex-ID
agm004900501
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
137.87
ų
Cell a
4.6637
Å
Cell b
4.6624
Å
Cell c
6.3412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ReSnO8
V
2.00 · 16.7%
Re
1.00 · 8.3%
Sn
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-2.2293
eV/atom
Corrected total energy
-101.1053
eV
Raw total energy
-92.1230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
1.6201
Total magnetisation
4.9596
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

SnO2 ReO3 V2O3

Computed at

2023-01-07 05:11:55.612508

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: agm004900501).

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 agm004900501
data_agm004900501
_cell_length_a     4.66367
_cell_length_b     4.66241
_cell_length_c     6.34120
_cell_angle_alpha  90.00007
_cell_angle_beta   90.00020
_cell_angle_gamma  90.77877
_cell_volume       137.87020
_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 0.49996 0.49998 0.75041 1.00000
  V2 V 0.50004 0.50002 0.24959 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.19513 0.80454 0.23401 1.00000
  O2 O 0.71028 0.71055 1.00000 1.00000
  O3 O 0.80488 0.19548 0.23405 1.00000
  O4 O 0.80487 0.19546 0.76599 1.00000
  O5 O 0.28972 0.28945 0.00000 1.00000
  O6 O 0.19512 0.80452 0.76595 1.00000
  O7 O 0.68905 0.68945 0.50000 1.00000
  O8 O 0.31095 0.31055 0.50000 1.00000
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