Ti(PO3)3

Alexandria ALEX

Alex-ID: agm005994623 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ti(PO3)3

Alex-ID

agm005994623

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

348.85

Å³

Cell a

6.6094

Cell b

7.5510

Cell c

8.5005

α angle

74.30

β angle

67.12

γ angle

64.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0469

eV/atom

Formation energy

-2.7619

eV/atom

Corrected total energy

-209.3071

Raw total energy

-196.6658

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0261

DOS at Fermi level

11.2361

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB3C9_269_spg9

Decomposition

Ti(PO3)4 TiP2O7 P

Computed at

2023-08-10 06:48:33.262051

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: agm005994623).

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 agm005994623
data_agm005994623
_cell_length_a     6.60940
_cell_length_b     7.55102
_cell_length_c     8.50048
_cell_angle_alpha  74.30081
_cell_angle_beta   67.12224
_cell_angle_gamma  64.04599
_cell_volume       348.85338
_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 0.00984 0.49987 0.99829 1.00000
  Ti2 Ti 0.49200 0.99987 0.49829 1.00000
  P1 P 0.80123 0.54366 0.67103 1.00000
  P2 P 0.98407 0.04366 0.17103 1.00000
  P3 P 0.00757 0.95518 0.82512 1.00000
  P4 P 0.21213 0.45518 0.32512 1.00000
  P5 P 0.56536 0.25107 0.73552 1.00000
  P6 P 0.44805 0.75107 0.23552 1.00000
  O1 O 0.34542 0.23503 0.33657 1.00000
  O2 O 0.08298 0.73503 0.83657 1.00000
  O3 O 0.35447 0.33378 0.88616 1.00000
  O4 O 0.42559 0.83378 0.38616 1.00000
  O5 O 0.16515 0.05019 0.68519 1.00000
  O6 O 0.09946 0.55019 0.18519 1.00000
  O7 O 0.68272 0.69675 0.09709 1.00000
  O8 O 0.52344 0.19675 0.59709 1.00000
  O9 O 0.83185 0.96156 0.32950 1.00000
  O10 O 0.87708 0.46156 0.82950 1.00000
  O11 O 0.62815 0.75411 0.65879 1.00000
  O12 O 0.95895 0.25411 0.15879 1.00000
  O13 O 0.39068 0.55518 0.30696 1.00000
  O14 O 0.74718 0.05518 0.80696 1.00000
  O15 O 0.69993 0.40078 0.64045 1.00000
  O16 O 0.25884 0.90078 0.14045 1.00000
  O17 O 0.94297 0.02033 0.00718 1.00000
  O18 O 0.02952 0.52033 0.50718 1.00000

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