Ti(PO4)2

Alexandria ALEX

Alex-ID: agm005232970 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Ti(PO4)2

Alex-ID

agm005232970

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

345.74

Å³

Cell a

6.3911

Cell b

5.2676

Cell c

10.2874

α angle

86.65

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti(PO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.1512

eV/atom

Formation energy

-2.5460

eV/atom

Corrected total energy

-172.7736

Raw total energy

-161.5369

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0271

DOS at Fermi level

8.9244

Total magnetisation

4.0185

μB

Additional Information

Prototype ID

AB2C8_1338_spg11

Decomposition

TiP2O7 O2

Computed at

2023-05-09 09:04:44.192095

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: agm005232970).

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 agm005232970
data_agm005232970
_cell_length_a     6.39113
_cell_length_b     5.26764
_cell_length_c     10.28741
_cell_angle_alpha  86.64706
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.74494
_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
  Ti1 Ti 0.75000 0.25920 0.34958 1.00000
  Ti2 Ti 0.25000 0.74080 0.65042 1.00000
  P1 P 0.75000 0.79439 0.12718 1.00000
  P2 P 0.25000 0.20561 0.87282 1.00000
  P3 P 0.75000 0.73391 0.56533 1.00000
  P4 P 0.25000 0.26609 0.43467 1.00000
  O1 O 0.75000 0.03257 0.20362 1.00000
  O2 O 0.25000 0.96743 0.79638 1.00000
  O3 O 0.75000 0.97338 0.47123 1.00000
  O4 O 0.25000 0.02662 0.52877 1.00000
  O5 O 0.75000 0.55381 0.21722 1.00000
  O6 O 0.25000 0.44619 0.78278 1.00000
  O7 O 0.75000 0.49550 0.48544 1.00000
  O8 O 0.25000 0.50450 0.51456 1.00000
  O9 O 0.94539 0.73476 0.65263 1.00000
  O10 O 0.05461 0.26524 0.34737 1.00000
  O11 O 0.44539 0.26524 0.34737 1.00000
  O12 O 0.55461 0.73476 0.65263 1.00000
  O13 O 0.93507 0.78547 0.02861 1.00000
  O14 O 0.06493 0.21453 0.97139 1.00000
  O15 O 0.43507 0.21453 0.97139 1.00000
  O16 O 0.56493 0.78547 0.02861 1.00000

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