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K2YTiO4

Alexandria ALEX

Alex-ID: agm004852220 · Space group: Pmn2_1 (#31)

Basic Information

Formula
K2YTiO4
Alex-ID
agm004852220
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
326.67
ų
Cell a
5.9749
Å
Cell b
7.3974
Å
Cell c
7.3911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2YTiO4
K
4.00 · 25.0%
Y
2.00 · 12.5%
Ti
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-2.8203
eV/atom
Corrected total energy
-117.9158
eV
Raw total energy
-112.2975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
4.1969
Total magnetisation
1.6327
μB

Additional Information

Prototype ID

ABC2D4_416_spg31

Decomposition

K2TiO3 Y2O3 K TiO

Computed at

2022-07-18 21:11:20.697414

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: agm004852220).

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 agm004852220
data_agm004852220
_cell_length_a     5.97486
_cell_length_b     7.39739
_cell_length_c     7.39105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.67237
_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 0.48113 0.34338 0.24217 1.00000
  K2 K 0.48113 0.34338 0.75783 1.00000
  K3 K 0.98113 0.65662 0.74217 1.00000
  K4 K 0.98113 0.65662 0.25783 1.00000
  Y1 Y 0.99872 0.15805 0.50000 1.00000
  Y2 Y 0.49872 0.84195 0.00000 1.00000
  Ti1 Ti 0.50323 0.87196 0.50000 1.00000
  Ti2 Ti 0.00323 0.12804 0.00000 1.00000
  O1 O 0.30725 0.08903 0.00000 1.00000
  O2 O 0.80725 0.91097 0.50000 1.00000
  O3 O 0.35292 0.09252 0.50000 1.00000
  O4 O 0.85292 0.90748 0.00000 1.00000
  O5 O 0.43778 0.75180 0.71273 1.00000
  O6 O 0.93778 0.24820 0.21273 1.00000
  O7 O 0.93778 0.24820 0.78727 1.00000
  O8 O 0.43778 0.75180 0.28727 1.00000
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