Ti(PO4)2

Alexandria ALEX

Alex-ID: agm006209698 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Ti(PO4)2

Alex-ID

agm006209698

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

424.60

Å³

Cell a

6.3871

Cell b

5.2515

Cell c

12.9224

α angle

78.40

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti(PO4)2

4.00 · 18.2%

16.00 · 72.7%

2.00 · 9.1%

Energy & Stability

Energy above hull

0.1590

eV/atom

Formation energy

-2.5382

eV/atom

Corrected total energy

-172.6005

Raw total energy

-161.3638

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0514

DOS at Fermi level

11.6333

Total magnetisation

4.0821

μB

Additional Information

Prototype ID

AB2C8_235_spg4

Decomposition

TiP2O7 O2

Computed at

2023-11-05 08:59:54.972940

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: agm006209698).

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 agm006209698
data_agm006209698
_cell_length_a     6.38712
_cell_length_b     5.25155
_cell_length_c     12.92244
_cell_angle_alpha  78.40208
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.59810
_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
  P1 P 0.80948 0.71532 0.55336 1.00000
  P2 P 0.30948 0.28468 0.44664 1.00000
  P3 P 0.78087 0.89887 0.19695 1.00000
  P4 P 0.28087 0.10113 0.80305 1.00000
  O1 O 0.61376 0.69157 0.62445 1.00000
  O2 O 0.11376 0.30843 0.37555 1.00000
  O3 O 0.80919 0.49738 0.48952 1.00000
  O4 O 0.30919 0.50262 0.51048 1.00000
  O5 O 0.56893 0.91922 0.13829 1.00000
  O6 O 0.06893 0.08078 0.86171 1.00000
  O7 O 0.80786 0.11692 0.25893 1.00000
  O8 O 0.30786 0.88308 0.74107 1.00000
  O9 O 0.00504 0.69163 0.62423 1.00000
  O10 O 0.50504 0.30837 0.37577 1.00000
  O11 O 0.93252 0.93191 0.10207 1.00000
  O12 O 0.43252 0.06809 0.89793 1.00000
  O13 O 0.80821 0.63377 0.27110 1.00000
  O14 O 0.30821 0.36623 0.72890 1.00000
  O15 O 0.80905 0.98085 0.47648 1.00000
  O16 O 0.30905 0.01915 0.52352 1.00000
  Ti1 Ti 0.81008 0.30518 0.37706 1.00000
  Ti2 Ti 0.31008 0.69482 0.62294 1.00000

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