KTi2(P2O7)2

Alexandria ALEX

Alex-ID: agm020025154 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KTi2(P2O7)2

Alex-ID

agm020025154

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

279.79

Å³

Cell a

4.9413

Cell b

7.1804

Cell c

8.1556

α angle

90.25

β angle

94.42

γ angle

104.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KTi2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0194

eV/atom

Formation energy

-2.9289

eV/atom

Corrected total energy

-169.4528

Raw total energy

-159.6208

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0065

DOS at Fermi level

6.6073

Total magnetisation

1.0074

μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

KTi2(PO4)3 KPO3 TiP2O7 P

Computed at

2025-01-06 08:53:37

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: agm020025154).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020025154
data_agm020025154
_cell_length_a     4.94125
_cell_length_b     7.18038
_cell_length_c     8.15564
_cell_angle_alpha  90.24596
_cell_angle_beta   94.41937
_cell_angle_gamma  104.04805
_cell_volume       279.79461
_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 0.94127 0.99770 0.00869 1.00000
  Ti1 Ti 0.49895 0.49768 0.99984 1.00000
  Ti2 Ti 0.99984 0.99973 0.50064 1.00000
  P1 P 0.99177 0.61323 0.74926 1.00000
  P2 P 0.00902 0.38721 0.25183 1.00000
  P3 P 0.61961 0.23478 0.69716 1.00000
  P4 P 0.37899 0.76555 0.30218 1.00000
  O1 O 0.24712 0.54181 0.81198 1.00000
  O2 O 0.75364 0.45792 0.18817 1.00000
  O3 O 0.78395 0.44449 0.63610 1.00000
  O4 O 0.21630 0.55572 0.36456 1.00000
  O5 O 0.81576 0.09989 0.68810 1.00000
  O6 O 0.18139 0.89934 0.31083 1.00000
  O7 O 0.82557 0.65225 0.89214 1.00000
  O8 O 0.17468 0.34638 0.10900 1.00000
  O9 O 0.35858 0.17300 0.57881 1.00000
  O10 O 0.63998 0.82872 0.42051 1.00000
  O11 O 0.07145 0.78842 0.64364 1.00000
  O12 O 0.92754 0.21102 0.35615 1.00000
  O13 O 0.55286 0.26027 0.87657 1.00000
  O14 O 0.44802 0.73797 0.12366 1.00000

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