Al(PO3)3

Alexandria ALEX

Alex-ID: agm005998512 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Al(PO3)3

Alex-ID

agm005998512

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

315.84

Å³

Cell a

6.3956

Cell b

7.2727

Cell c

8.2678

α angle

73.90

β angle

67.25

γ angle

63.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0257

eV/atom

Formation energy

-2.8177

eV/atom

Corrected total energy

-202.4589

Raw total energy

-189.8177

Electronic Structure

Indirect band gap

5.6284

Direct band gap

5.7695

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

Al(PO3)3

Computed at

2023-08-10 05:23:13.833605

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: agm005998512).

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 agm005998512
data_agm005998512
_cell_length_a     6.39558
_cell_length_b     7.27275
_cell_length_c     8.26780
_cell_angle_alpha  73.90459
_cell_angle_beta   67.24594
_cell_angle_gamma  63.91559
_cell_volume       315.83587
_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
  Al1 Al 0.00878 0.50103 0.99759 1.00000
  Al2 Al 0.49260 0.00103 0.49759 1.00000
  P1 P 0.79433 0.55458 0.67386 1.00000
  P2 P 0.97723 0.05458 0.17386 1.00000
  P3 P 0.01610 0.94659 0.81932 1.00000
  P4 P 0.21799 0.44659 0.31932 1.00000
  P5 P 0.54676 0.24901 0.73955 1.00000
  P6 P 0.46468 0.74901 0.23955 1.00000
  O1 O 0.34749 0.21660 0.33796 1.00000
  O2 O 0.09796 0.71660 0.83796 1.00000
  O3 O 0.32911 0.31635 0.89790 1.00000
  O4 O 0.45663 0.81635 0.39790 1.00000
  O5 O 0.17489 0.04331 0.66925 1.00000
  O6 O 0.11255 0.54331 0.16925 1.00000
  O7 O 0.69875 0.69996 0.09099 1.00000
  O8 O 0.51031 0.19996 0.59099 1.00000
  O9 O 0.81806 0.96766 0.33362 1.00000
  O10 O 0.88066 0.46766 0.83362 1.00000
  O11 O 0.63053 0.77829 0.65756 1.00000
  O12 O 0.93361 0.27829 0.15756 1.00000
  O13 O 0.40193 0.54710 0.30516 1.00000
  O14 O 0.74582 0.04710 0.80516 1.00000
  O15 O 0.66814 0.41766 0.65443 1.00000
  O16 O 0.25977 0.91766 0.15443 1.00000
  O17 O 0.95842 0.01936 0.00066 1.00000
  O18 O 0.02156 0.51936 0.50066 1.00000

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