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HEAS Data Platform · Materials Science Database

KTi3AlO8

Alexandria ALEX

Alex-ID: agm005285641 · Space group: P1 (#1)

Basic Information

Formula
KTi3AlO8
Alex-ID
agm005285641
Elements
4
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.19
ų
Cell a
2.9706
Å
Cell b
7.2692
Å
Cell c
7.3047
Å
α angle
87.63
°
β angle
101.73
°
γ angle
101.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi3AlO8
K
1.00 · 7.7%
Ti
3.00 · 23.1%
Al
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-3.3326
eV/atom
Corrected total energy
-111.5221
eV
Raw total energy
-105.9038
eV

Electronic Structure

Indirect band gap
2.5573
eV
Direct band gap
2.5696
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D8_6_spg1

Decomposition

K2Ti6O13 KAl11O17 TiO2

Computed at

2023-05-06 14:05:11.916919

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: agm005285641).

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 agm005285641
data_agm005285641
_cell_length_a     2.97064
_cell_length_b     7.26923
_cell_length_c     7.30469
_cell_angle_alpha  87.62754
_cell_angle_beta   101.73156
_cell_angle_gamma  101.77512
_cell_volume       151.19436
_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 0.02805 0.00708 0.00290 1.00000
  Ti1 Ti 0.85796 0.51223 0.16805 1.00000
  Ti2 Ti 0.68519 0.80461 0.52419 1.00000
  Ti3 Ti 0.34004 0.18532 0.48965 1.00000
  Al1 Al 0.16983 0.48356 0.81588 1.00000
  O1 O 0.35290 0.37410 0.29027 1.00000
  O2 O 0.68376 0.61923 0.70760 1.00000
  O3 O 0.98446 0.29908 0.62874 1.00000
  O4 O 0.06178 0.70863 0.37383 1.00000
  O5 O 0.36324 0.64400 0.04179 1.00000
  O6 O 0.67440 0.35985 0.94757 1.00000
  O7 O 0.72938 0.05233 0.36210 1.00000
  O8 O 0.31900 0.94997 0.64744 1.00000
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