Ti4(PO5)3

Alexandria ALEX

Alex-ID: agm005276743 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula

Ti4(PO5)3

Alex-ID

agm005276743

Elements

Sites

132

Space group

Fdd2 (#43)

Crystal system

orthorhombic

Volume

1,636.60

Å³

Cell a

22.4846

Cell b

19.8772

Cell c

11.7760

α angle

86.54

β angle

61.94

γ angle

31.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti4(PO5)3

24.00 · 18.2%

18.00 · 13.6%

90.00 · 68.2%

Energy & Stability

Energy above hull

0.0039

eV/atom

Formation energy

-3.1276

eV/atom

Corrected total energy

-1,145.9313

Raw total energy

-1,082.7252

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0176

DOS at Fermi level

32.6237

Total magnetisation

6.4531

μB

Additional Information

Prototype ID

A3B4C15_5_spg43

Decomposition

Ti5(PO5)4 TiO2 P

Computed at

2023-05-02 15:35:57.174334

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: agm005276743).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005276743
data_agm005276743
_cell_length_a     22.48462
_cell_length_b     19.87718
_cell_length_c     11.77603
_cell_angle_alpha  86.54423
_cell_angle_beta   61.93653
_cell_angle_gamma  31.51924
_cell_volume       1636.60404
_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 0.87296 0.04528 0.06062 1.00000
  Ti2 Ti 0.02114 0.06062 0.04528 1.00000
  Ti3 Ti 0.20472 0.37704 0.22886 1.00000
  Ti4 Ti 0.18938 0.22886 0.37704 1.00000
  Ti5 Ti 0.47964 0.76799 0.42944 1.00000
  Ti6 Ti 0.32293 0.42944 0.76799 1.00000
  Ti7 Ti 0.48201 0.77036 0.92707 1.00000
  Ti8 Ti 0.82056 0.92707 0.77036 1.00000
  Ti9 Ti 0.33189 0.75535 0.43559 1.00000
  Ti10 Ti 0.47717 0.43559 0.75535 1.00000
  Ti11 Ti 0.49465 0.91811 0.77283 1.00000
  Ti12 Ti 0.81441 0.77283 0.91811 1.00000
  Ti13 Ti 0.20312 0.39150 0.72351 1.00000
  Ti14 Ti 0.68188 0.72351 0.39150 1.00000
  Ti15 Ti 0.85850 0.04688 0.56812 1.00000
  Ti16 Ti 0.52649 0.56812 0.04688 1.00000
  Ti17 Ti 0.00781 0.42327 0.75785 1.00000
  Ti18 Ti 0.81107 0.75785 0.42327 1.00000
  Ti19 Ti 0.82673 0.24219 0.43893 1.00000
  Ti20 Ti 0.49215 0.43893 0.24219 1.00000
  Ti21 Ti 0.87900 0.38114 0.72538 1.00000
  Ti22 Ti 0.01448 0.72538 0.38114 1.00000
  Ti23 Ti 0.86886 0.37100 0.23552 1.00000
  Ti24 Ti 0.52462 0.23552 0.37100 1.00000
  P1 P 0.56192 0.43808 0.43808 1.00000
  P2 P 0.81192 0.68808 0.68808 1.00000
  P3 P 0.20742 0.46516 0.45593 1.00000
  P4 P 0.87149 0.45593 0.46516 1.00000
  P5 P 0.78484 0.04258 0.37851 1.00000
  P6 P 0.79407 0.37851 0.04258 1.00000
  P7 P 0.87941 0.78602 0.11833 1.00000
  P8 P 0.21624 0.11833 0.78602 1.00000
  P9 P 0.46398 0.37059 0.03376 1.00000
  P10 P 0.13167 0.03376 0.37059 1.00000
  P11 P 0.55494 0.10589 0.77273 1.00000
  P12 P 0.56644 0.77273 0.10589 1.00000
  P13 P 0.14411 0.69506 0.68356 1.00000
  P14 P 0.47727 0.68356 0.69506 1.00000
  P15 P 0.87654 0.12424 0.78728 1.00000
  P16 P 0.21194 0.78728 0.12424 1.00000
  P17 P 0.12576 0.37346 0.03806 1.00000
  P18 P 0.46272 0.03806 0.37346 1.00000
  O1 O 0.11033 0.27358 0.80108 1.00000
  O2 O 0.81501 0.80108 0.27358 1.00000
  O3 O 0.97642 0.13967 0.43499 1.00000
  O4 O 0.44892 0.43499 0.13967 1.00000
  O5 O 0.46152 0.49097 0.61416 1.00000
  O6 O 0.43336 0.61416 0.49097 1.00000
  O7 O 0.75903 0.78848 0.81664 1.00000
  O8 O 0.63584 0.81664 0.78848 1.00000
  O9 O 0.08818 0.20778 0.98404 1.00000
  O10 O 0.72000 0.98404 0.20778 1.00000
  O11 O 0.04222 0.16182 0.53000 1.00000
  O12 O 0.26596 0.53000 0.16182 1.00000
  O13 O 0.28593 0.17501 0.94926 1.00000
  O14 O 0.58980 0.94926 0.17501 1.00000
  O15 O 0.07499 0.96407 0.66020 1.00000
  O16 O 0.30074 0.66020 0.96407 1.00000
  O17 O 0.78439 0.17220 0.96831 1.00000
  O18 O 0.07510 0.96831 0.17220 1.00000
  O19 O 0.07780 0.46561 0.17490 1.00000
  O20 O 0.28169 0.17490 0.46561 1.00000
  O21 O 0.49247 0.80107 0.27028 1.00000
  O22 O 0.43618 0.27028 0.80107 1.00000
  O23 O 0.44893 0.75753 0.81382 1.00000
  O24 O 0.97972 0.81382 0.75753 1.00000
  O25 O 0.40976 0.96853 0.18847 1.00000
  O26 O 0.43324 0.18847 0.96853 1.00000
  O27 O 0.28147 0.84024 0.81676 1.00000
  O28 O 0.06153 0.81676 0.84024 1.00000
  O29 O 0.74678 0.30541 0.85410 1.00000
  O30 O 0.09371 0.85410 0.30541 1.00000
  O31 O 0.94459 0.50322 0.15629 1.00000
  O32 O 0.39590 0.15629 0.50322 1.00000
  O33 O 0.77335 0.51125 0.65014 1.00000
  O34 O 0.06526 0.65014 0.51125 1.00000
  O35 O 0.73875 0.47665 0.18474 1.00000
  O36 O 0.59986 0.18474 0.47665 1.00000
  O37 O 0.92556 0.19970 0.98509 1.00000
  O38 O 0.88964 0.98509 0.19970 1.00000
  O39 O 0.05030 0.32444 0.36036 1.00000
  O40 O 0.26491 0.36036 0.32444 1.00000
  O41 O 0.19147 0.35557 0.88031 1.00000
  O42 O 0.57265 0.88031 0.35557 1.00000
  O43 O 0.89443 0.05853 0.67735 1.00000
  O44 O 0.36969 0.67735 0.05853 1.00000
  O45 O 0.57265 0.63166 0.51296 1.00000
  O46 O 0.28272 0.51296 0.63166 1.00000
  O47 O 0.61834 0.67735 0.96728 1.00000
  O48 O 0.73704 0.96728 0.67735 1.00000
  O49 O 0.60816 0.50216 0.62950 1.00000
  O50 O 0.26018 0.62950 0.50216 1.00000
  O51 O 0.74784 0.64184 0.98982 1.00000
  O52 O 0.62050 0.98982 0.64184 1.00000
  O53 O 0.72759 0.64217 0.52503 1.00000
  O54 O 0.10521 0.52503 0.64217 1.00000
  O55 O 0.60783 0.52241 0.14479 1.00000
  O56 O 0.72497 0.14479 0.52241 1.00000
  O57 O 0.90953 0.86881 0.33083 1.00000
  O58 O 0.89084 0.33083 0.86881 1.00000
  O59 O 0.38119 0.34047 0.35916 1.00000
  O60 O 0.91917 0.35916 0.34047 1.00000
  O61 O 0.27328 0.84960 0.31713 1.00000
  O62 O 0.55999 0.31713 0.84960 1.00000
  O63 O 0.40040 0.97672 0.69001 1.00000
  O64 O 0.93287 0.69001 0.97672 1.00000
  O65 O 0.95702 0.50091 0.62796 1.00000
  O66 O 0.91411 0.62796 0.50091 1.00000
  O67 O 0.74909 0.29298 0.33589 1.00000
  O68 O 0.62204 0.33589 0.29298 1.00000
  O69 O 0.24703 0.96949 0.18971 1.00000
  O70 O 0.59378 0.18971 0.96949 1.00000
  O71 O 0.28051 0.00297 0.65622 1.00000
  O72 O 0.06029 0.65622 0.00297 1.00000
  O73 O 0.25809 0.24191 0.24191 1.00000
  O74 O 0.00809 0.99191 0.99191 1.00000
  O75 O 0.68868 0.63617 0.33101 1.00000
  O76 O 0.34414 0.33101 0.63617 1.00000
  O77 O 0.61383 0.56132 0.90586 1.00000
  O78 O 0.91899 0.90586 0.56132 1.00000
  O79 O 0.42273 0.90922 0.91292 1.00000
  O80 O 0.75514 0.91292 0.90922 1.00000
  O81 O 0.34078 0.82727 0.49486 1.00000
  O82 O 0.33708 0.49486 0.82727 1.00000
  O83 O 0.04489 0.61550 0.30836 1.00000
  O84 O 0.03125 0.30836 0.61550 1.00000
  O85 O 0.63450 0.20511 0.21875 1.00000
  O86 O 0.94164 0.21875 0.20511 1.00000
  O87 O 0.72896 0.25956 0.58452 1.00000
  O88 O 0.42696 0.58452 0.25956 1.00000
  O89 O 0.99044 0.52104 0.82304 1.00000
  O90 O 0.66548 0.82304 0.52104 1.00000

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