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K2Ti3V(PO4)6

Alexandria ALEX

Alex-ID: agm010948263 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
K2Ti3V(PO4)6
Alex-ID
agm010948263
Elements
5
Sites
36
Space group
R3 (#146)
Crystal system
trigonal
Volume
484.52
ų
Cell a
9.1695
Å
Cell b
9.1695
Å
Cell c
9.1695
Å
α angle
55.22
°
β angle
55.22
°
γ angle
55.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ti3V(PO4)6
K
2.00 · 5.6%
Ti
3.00 · 8.3%
V
1.00 · 2.8%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.9420
eV/atom
Corrected total energy
-292.3767
eV
Raw total energy
-273.8397
eV

Electronic Structure

Indirect band gap
1.6854
eV
Direct band gap
1.6914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9812
μB

Additional Information

Prototype ID

AB2C3D6E24_0_spg146

Decomposition

K2TiV3(PO4)6 KTi2(PO4)3

Computed at

2024-12-28 18:36:13

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: agm010948263).

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 agm010948263
data_agm010948263
_cell_length_a     9.16949
_cell_length_b     9.16949
_cell_length_c     9.16949
_cell_angle_alpha  55.21560
_cell_angle_beta   55.21560
_cell_angle_gamma  55.21560
_cell_volume       484.52321
_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 0.99962 0.99962 0.99962 1.00000
  K2 K 0.49995 0.49995 0.49995 1.00000
  Ti1 Ti 0.64899 0.64899 0.64899 1.00000
  Ti2 Ti 0.35042 0.35042 0.35042 1.00000
  Ti3 Ti 0.14892 0.14892 0.14892 1.00000
  V1 V 0.85014 0.85014 0.85014 1.00000
  P1 P 0.24791 0.96756 0.53330 1.00000
  P2 P 0.03210 0.46916 0.74961 1.00000
  P3 P 0.46916 0.74961 0.03210 1.00000
  P4 P 0.53330 0.24791 0.96756 1.00000
  P5 P 0.96756 0.53330 0.24791 1.00000
  P6 P 0.74961 0.03210 0.46916 1.00000
  O1 O 0.24694 0.98932 0.35400 1.00000
  O2 O 0.06814 0.93251 0.70637 1.00000
  O3 O 0.29614 0.92919 0.06807 1.00000
  O4 O 0.14733 0.51055 0.24944 1.00000
  O5 O 0.42890 0.79616 0.56846 1.00000
  O6 O 0.20271 0.43566 0.56794 1.00000
  O7 O 0.49136 0.74930 0.85234 1.00000
  O8 O 0.75206 0.01412 0.64635 1.00000
  O9 O 0.64635 0.75206 0.01412 1.00000
  O10 O 0.06807 0.29614 0.92919 1.00000
  O11 O 0.74930 0.85234 0.49136 1.00000
  O12 O 0.43566 0.56794 0.20271 1.00000
  O13 O 0.56846 0.42890 0.79616 1.00000
  O14 O 0.24944 0.14733 0.51055 1.00000
  O15 O 0.93251 0.70637 0.06814 1.00000
  O16 O 0.35400 0.24694 0.98932 1.00000
  O17 O 0.51055 0.24944 0.14733 1.00000
  O18 O 0.79616 0.56846 0.42890 1.00000
  O19 O 0.56794 0.20271 0.43566 1.00000
  O20 O 0.85234 0.49136 0.74930 1.00000
  O21 O 0.01412 0.64635 0.75206 1.00000
  O22 O 0.98932 0.35400 0.24694 1.00000
  O23 O 0.70637 0.06814 0.93251 1.00000
  O24 O 0.92919 0.06807 0.29614 1.00000
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