Navigation

HEAS Data Platform · Materials Science Database

KScTiO4

Alexandria ALEX

Alex-ID: agm005048895 · Space group: P2_1/m (#11)

Basic Information

Formula
KScTiO4
Alex-ID
agm005048895
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
229.38
ų
Cell a
5.5933
Å
Cell b
5.7355
Å
Cell c
7.9645
Å
α angle
90.00
°
β angle
116.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KScTiO4
K
2.00 · 14.3%
Sc
2.00 · 14.3%
Ti
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-3.2805
eV/atom
Corrected total energy
-116.2505
eV
Raw total energy
-110.6322
eV

Electronic Structure

Indirect band gap
4.0528
eV
Direct band gap
4.0726
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_564_spg11

Decomposition

K2Ti2O5 Sc2O3

Computed at

2022-07-16 04:09:55.527737

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: agm005048895).

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 agm005048895
data_agm005048895
_cell_length_a     5.59328
_cell_length_b     5.73549
_cell_length_c     7.96447
_cell_angle_alpha  90.00000
_cell_angle_beta   116.13340
_cell_angle_gamma  90.00000
_cell_volume       229.38196
_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
  K1 K 0.45869 0.75000 0.87406 1.00000
  K2 K 0.54131 0.25000 0.12594 1.00000
  Sc1 Sc 0.81117 0.75000 0.46383 1.00000
  Sc2 Sc 0.18883 0.25000 0.53617 1.00000
  Ti1 Ti 0.23771 0.75000 0.33581 1.00000
  Ti2 Ti 0.76229 0.25000 0.66419 1.00000
  O1 O 0.99558 0.48406 0.66362 1.00000
  O2 O 0.00442 0.98406 0.33638 1.00000
  O3 O 0.00442 0.51594 0.33638 1.00000
  O4 O 0.99558 0.01594 0.66362 1.00000
  O5 O 0.44570 0.75000 0.21074 1.00000
  O6 O 0.55430 0.25000 0.78926 1.00000
  O7 O 0.51069 0.75000 0.56296 1.00000
  O8 O 0.48931 0.25000 0.43704 1.00000
Get direct link