Ti2P2O11

Alexandria ALEX

Alex-ID: agm005281070 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ti2P2O11

Alex-ID

agm005281070

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

460.25

Å³

Cell a

5.2760

Cell b

9.1654

Cell c

9.8352

α angle

76.05

β angle

87.68

γ angle

85.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti2P2O11

4.00 · 13.3%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.2997

eV/atom

Formation energy

-2.4541

eV/atom

Corrected total energy

-235.9230

Raw total energy

-220.4727

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0200

DOS at Fermi level

16.0611

Total magnetisation

8.1496

μB

Additional Information

Prototype ID

A2B2C11_21_spg2

Decomposition

TiO4 TiP2O7

Computed at

2023-05-14 11:51:04.927019

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: agm005281070).

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 agm005281070
data_agm005281070
_cell_length_a     5.27602
_cell_length_b     9.16543
_cell_length_c     9.83519
_cell_angle_alpha  76.05436
_cell_angle_beta   87.67900
_cell_angle_gamma  85.86751
_cell_volume       460.24980
_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 0.57072 0.89911 0.28277 1.00000
  Ti2 Ti 0.42928 0.10089 0.71723 1.00000
  Ti3 Ti 0.76624 0.26873 0.17324 1.00000
  Ti4 Ti 0.23376 0.73127 0.82676 1.00000
  P1 P 0.27553 0.33503 0.93596 1.00000
  P2 P 0.72447 0.66497 0.06404 1.00000
  P3 P 0.26896 0.18594 0.38327 1.00000
  P4 P 0.73104 0.81406 0.61673 1.00000
  O1 O 0.23338 0.50137 0.86205 1.00000
  O2 O 0.76662 0.49863 0.13795 1.00000
  O3 O 0.52270 0.30766 0.01800 1.00000
  O4 O 0.47730 0.69234 0.98200 1.00000
  O5 O 0.29433 0.24063 0.82379 1.00000
  O6 O 0.70567 0.75937 0.17621 1.00000
  O7 O 0.04883 0.28273 0.03416 1.00000
  O8 O 0.95117 0.71727 0.96584 1.00000
  O9 O 0.01026 0.24970 0.32102 1.00000
  O10 O 0.98974 0.75030 0.67898 1.00000
  O11 O 0.48010 0.28288 0.30367 1.00000
  O12 O 0.51990 0.71712 0.69633 1.00000
  O13 O 0.32105 0.01833 0.37575 1.00000
  O14 O 0.67895 0.98167 0.62425 1.00000
  O15 O 0.73506 0.80943 0.46084 1.00000
  O16 O 0.26494 0.19057 0.53916 1.00000
  O17 O 0.74239 0.06591 0.20232 1.00000
  O18 O 0.25761 0.93409 0.79768 1.00000
  O19 O 0.27536 0.93331 0.16425 1.00000
  O20 O 0.72464 0.06669 0.83575 1.00000
  O21 O 0.29946 0.73422 0.33426 1.00000
  O22 O 0.70054 0.26578 0.66574 1.00000

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