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HEAS Data Platform · Materials Science Database

SrTmV2O6

Alexandria ALEX

Alex-ID: agm011336765 · Space group: Pc (#7)

Basic Information

Formula
SrTmV2O6
Alex-ID
agm011336765
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
235.78
ų
Cell a
5.6283
Å
Cell b
5.4069
Å
Cell c
9.4218
Å
α angle
55.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTmV2O6
Sr
2.00 · 10.0%
Tm
2.00 · 10.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-3.0821
eV/atom
Corrected total energy
-169.9376
eV
Raw total energy
-154.7821
eV

Electronic Structure

Indirect band gap
1.0478
eV
Direct band gap
1.1613
eV
DOS at Fermi level
-0.0170
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

SrVO3 TmVO3

Computed at

2024-05-05 03:30:25.956499

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: agm011336765).

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 agm011336765
data_agm011336765
_cell_length_a     5.62832
_cell_length_b     5.40686
_cell_length_c     9.42176
_cell_angle_alpha  55.32026
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.78147
_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 0.28764 0.74097 0.75139 1.00000
  Sr2 Sr 0.71236 0.74097 0.25139 1.00000
  Tm1 Tm 0.81752 0.26750 0.75108 1.00000
  Tm2 Tm 0.18248 0.26750 0.25108 1.00000
  V1 V 0.25448 0.49937 0.50029 1.00000
  V2 V 0.74552 0.49937 0.00029 1.00000
  V3 V 0.74562 0.99747 0.50187 1.00000
  V4 V 0.25438 0.99747 0.00187 1.00000
  O1 O 0.27257 0.86858 0.25093 1.00000
  O2 O 0.72743 0.86858 0.75093 1.00000
  O3 O 0.56531 0.26114 0.94727 1.00000
  O4 O 0.43469 0.26114 0.44727 1.00000
  O5 O 0.55594 0.63596 0.55502 1.00000
  O6 O 0.44406 0.63596 0.05502 1.00000
  O7 O 0.02375 0.32217 0.95394 1.00000
  O8 O 0.97625 0.32217 0.45394 1.00000
  O9 O 0.03769 0.72540 0.53915 1.00000
  O10 O 0.96231 0.72540 0.03915 1.00000
  O11 O 0.78979 0.18147 0.24905 1.00000
  O12 O 0.21021 0.18147 0.74905 1.00000
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