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KZrTi(PO4)3

Alexandria ALEX

Alex-ID: agm010939367 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KZrTi(PO4)3
Alex-ID
agm010939367
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
516.09
ų
Cell a
9.3843
Å
Cell b
9.3843
Å
Cell c
9.3843
Å
α angle
54.98
°
β angle
54.98
°
γ angle
54.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrTi(PO4)3
K
2.00 · 5.6%
Zr
2.00 · 5.6%
Ti
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-3.1045
eV/atom
Corrected total energy
-298.3099
eV
Raw total energy
-281.4550
eV

Electronic Structure

Indirect band gap
2.6120
eV
Direct band gap
2.6137
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E12_11_spg161

Decomposition

KTi2(PO4)3 KZr2(PO4)3

Computed at

2024-09-30 20:57:01.079409

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: agm010939367).

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 agm010939367
data_agm010939367
_cell_length_a     9.38427
_cell_length_b     9.38427
_cell_length_c     9.38427
_cell_angle_alpha  54.97887
_cell_angle_beta   54.97887
_cell_angle_gamma  54.97887
_cell_volume       516.09257
_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 0.50104 0.50104 0.50104 1.00000
  K2 K 0.00104 0.00104 0.00104 1.00000
  Zr1 Zr 0.35201 0.35201 0.35201 1.00000
  Zr2 Zr 0.85201 0.85201 0.85201 1.00000
  Ti1 Ti 0.65044 0.65044 0.65044 1.00000
  Ti2 Ti 0.15044 0.15044 0.15044 1.00000
  P1 P 0.26345 0.95884 0.52661 1.00000
  P2 P 0.52661 0.26345 0.95884 1.00000
  P3 P 0.95884 0.52661 0.26345 1.00000
  P4 P 0.45884 0.76345 0.02661 1.00000
  P5 P 0.02661 0.45884 0.76345 1.00000
  P6 P 0.76345 0.02661 0.45884 1.00000
  O1 O 0.59674 0.20324 0.40923 1.00000
  O2 O 0.40923 0.59674 0.20324 1.00000
  O3 O 0.20324 0.40923 0.59674 1.00000
  O4 O 0.70324 0.09674 0.90923 1.00000
  O5 O 0.90923 0.70324 0.09674 1.00000
  O6 O 0.09674 0.90923 0.70324 1.00000
  O7 O 0.44875 0.79684 0.54820 1.00000
  O8 O 0.54820 0.44875 0.79684 1.00000
  O9 O 0.79684 0.54820 0.44875 1.00000
  O10 O 0.29684 0.94875 0.04820 1.00000
  O11 O 0.04820 0.29684 0.94875 1.00000
  O12 O 0.94875 0.04820 0.29684 1.00000
  O13 O 0.25521 0.13453 0.51217 1.00000
  O14 O 0.51217 0.25521 0.13453 1.00000
  O15 O 0.13453 0.51217 0.25521 1.00000
  O16 O 0.63453 0.75521 0.01217 1.00000
  O17 O 0.01217 0.63453 0.75521 1.00000
  O18 O 0.75521 0.01217 0.63453 1.00000
  O19 O 0.75053 0.85217 0.48992 1.00000
  O20 O 0.48992 0.75053 0.85217 1.00000
  O21 O 0.85217 0.48992 0.75053 1.00000
  O22 O 0.35217 0.25053 0.98992 1.00000
  O23 O 0.98992 0.35217 0.25053 1.00000
  O24 O 0.25053 0.98992 0.35217 1.00000
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