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Sc2TiO6

Alexandria ALEX

Alex-ID: agm097969609 · Space group: Pm (#6)

Basic Information

Formula
Sc2TiO6
Alex-ID
agm097969609
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
106.15
ų
Cell a
3.5510
Å
Cell b
3.8545
Å
Cell c
7.7720
Å
α angle
93.76
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TiO6
Sc
2.00 · 22.2%
Ti
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-3.2597
eV/atom
Corrected total energy
-79.6447
eV
Raw total energy
-75.4310
eV

Electronic Structure

Indirect band gap
1.7143
eV
Direct band gap
2.1262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1686_spg25

Decomposition

Sc2TiO5 TiO4 Sc2O3

Computed at

2025-04-07 04:30:38

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: agm097969609).

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 agm097969609
data_agm097969609
_cell_length_a     3.55097
_cell_length_b     3.85453
_cell_length_c     7.77197
_cell_angle_alpha  93.76055
_cell_angle_beta   89.98273
_cell_angle_gamma  89.97772
_cell_volume       106.14850
_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
  Sc1 Sc 0.00078 0.17147 0.99325 1.00000
  Sc2 Sc 0.99965 0.69908 0.64249 1.00000
  Ti1 Ti 0.50015 0.65325 0.24500 1.00000
  O1 O 0.50022 0.47774 0.95917 1.00000
  O2 O 0.49973 0.67716 0.48121 1.00000
  O3 O 0.00026 0.68275 0.16121 1.00000
  O4 O 0.99998 0.21205 0.72452 1.00000
  O5 O 0.50043 0.15327 0.19299 1.00000
  O6 O 0.49879 0.77325 0.85016 1.00000
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