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KPrTi4O12

Alexandria ALEX

Alex-ID: agm005249526 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
KPrTi4O12
Alex-ID
agm005249526
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
237.40
ų
Cell a
5.4896
Å
Cell b
5.4896
Å
Cell c
7.8777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPrTi4O12
K
1.00 · 5.6%
Pr
1.00 · 5.6%
Ti
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2390
eV/atom
Formation energy
-2.9147
eV/atom
Corrected total energy
-149.4292
eV
Raw total energy
-141.0017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
6.9629
Total magnetisation
4.0158
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

K2Ti6O13 Pr2Ti2O7 TiO4 KO12

Computed at

2023-05-07 16:29:16.720688

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: agm005249526).

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 agm005249526
data_agm005249526
_cell_length_a     5.48956
_cell_length_b     5.48956
_cell_length_c     7.87774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00153
_cell_volume       237.39813
_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 0.99983 0.00017 0.00000 1.00000
  Pr1 Pr 0.50012 0.49988 0.50000 1.00000
  Ti1 Ti 0.99992 0.50020 0.76027 1.00000
  Ti2 Ti 0.99992 0.50020 0.23973 1.00000
  Ti3 Ti 0.49980 0.00008 0.23973 1.00000
  Ti4 Ti 0.49980 0.00008 0.76027 1.00000
  O1 O 0.25712 0.25760 0.73263 1.00000
  O2 O 0.74240 0.74288 0.73263 1.00000
  O3 O 0.74240 0.74288 0.26737 1.00000
  O4 O 0.25712 0.25760 0.26737 1.00000
  O5 O 0.74222 0.25778 0.73295 1.00000
  O6 O 0.25724 0.74276 0.73227 1.00000
  O7 O 0.25724 0.74276 0.26773 1.00000
  O8 O 0.74222 0.25778 0.26705 1.00000
  O9 O 0.00008 0.50039 0.00000 1.00000
  O10 O 0.99910 0.49984 0.50000 1.00000
  O11 O 0.49961 0.99992 0.00000 1.00000
  O12 O 0.50016 0.00090 0.50000 1.00000
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