K3Al2(PO4)3

Alexandria ALEX

Alex-ID: agm011237278 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K3Al2(PO4)3

Alex-ID

agm011237278

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,114.65

Å³

Cell a

9.3504

Cell b

9.3504

Cell c

16.6051

α angle

66.08

β angle

113.92

γ angle

119.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3Al2(PO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0211

eV/atom

Formation energy

-2.9232

eV/atom

Corrected total energy

-579.9561

Raw total energy

-546.2462

Electronic Structure

Indirect band gap

4.5780

Direct band gap

4.6242

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D12_48_spg15

Decomposition

K3Al2(PO4)3

Computed at

2025-02-16 23:14:20

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: agm011237278).

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 agm011237278
data_agm011237278
_cell_length_a     9.35036
_cell_length_b     9.35036
_cell_length_c     16.60508
_cell_angle_alpha  66.08126
_cell_angle_beta   113.91874
_cell_angle_gamma  119.61443
_cell_volume       1114.65439
_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
  K1 K 0.69470 0.53588 0.68231 1.00000
  K2 K 0.92856 0.33459 0.42153 1.00000
  K3 K 0.27702 0.27702 0.75000 1.00000
  K4 K 0.46412 0.30530 0.18231 1.00000
  K5 K 0.66541 0.07144 0.92153 1.00000
  K6 K 0.00000 0.50000 0.00000 1.00000
  K7 K 0.72298 0.72298 0.25000 1.00000
  K8 K 0.07144 0.66541 0.57847 1.00000
  K9 K 0.30530 0.46412 0.31769 1.00000
  K10 K 0.53588 0.69470 0.81769 1.00000
  K11 K 0.50000 0.00000 0.50000 1.00000
  K12 K 0.33459 0.92856 0.07847 1.00000
  Al1 Al 0.16853 0.81137 0.82104 1.00000
  Al2 Al 0.18863 0.83147 0.32104 1.00000
  Al3 Al 0.83147 0.18863 0.17896 1.00000
  Al4 Al 0.21293 0.27928 0.96627 1.00000
  Al5 Al 0.27928 0.21293 0.53373 1.00000
  Al6 Al 0.72072 0.78707 0.46627 1.00000
  Al7 Al 0.81137 0.16853 0.67896 1.00000
  Al8 Al 0.78707 0.72072 0.03373 1.00000
  P1 P 0.96162 0.99081 0.62138 1.00000
  P2 P 0.65306 0.40001 0.48620 1.00000
  P3 P 0.00919 0.03838 0.12138 1.00000
  P4 P 0.04494 0.42519 0.81255 1.00000
  P5 P 0.34694 0.59999 0.51380 1.00000
  P6 P 0.59999 0.34694 0.98620 1.00000
  P7 P 0.40001 0.65306 0.01380 1.00000
  P8 P 0.99081 0.96162 0.87862 1.00000
  P9 P 0.03838 0.00919 0.37862 1.00000
  P10 P 0.95506 0.57481 0.18745 1.00000
  P11 P 0.57481 0.95506 0.31255 1.00000
  P12 P 0.42519 0.04494 0.68745 1.00000
  O1 O 0.07479 0.63089 0.27692 1.00000
  O2 O 0.36911 0.92521 0.77692 1.00000
  O3 O 0.23039 0.69275 0.43742 1.00000
  O4 O 0.15630 0.13249 0.07510 1.00000
  O5 O 0.46584 0.28204 0.48935 1.00000
  O6 O 0.04718 0.60306 0.79629 1.00000
  O7 O 0.13249 0.15630 0.42490 1.00000
  O8 O 0.56551 0.77248 0.33633 1.00000
  O9 O 0.15343 0.08767 0.92819 1.00000
  O10 O 0.70769 0.56553 0.51163 1.00000
  O11 O 0.39694 0.95282 0.29629 1.00000
  O12 O 0.32728 0.56749 0.60740 1.00000
  O13 O 0.71796 0.53416 0.98935 1.00000
  O14 O 0.92521 0.36911 0.72308 1.00000
  O15 O 0.30725 0.76961 0.93742 1.00000
  O16 O 0.70190 0.01484 0.39934 1.00000
  O17 O 0.06962 0.93370 0.21679 1.00000
  O18 O 0.86751 0.84370 0.57510 1.00000
  O19 O 0.29810 0.98516 0.60066 1.00000
  O20 O 0.43447 0.29231 0.01163 1.00000
  O21 O 0.91233 0.84657 0.42819 1.00000
  O22 O 0.93038 0.06630 0.78321 1.00000
  O23 O 0.43251 0.67272 0.10740 1.00000
  O24 O 0.93370 0.06962 0.28321 1.00000
  O25 O 0.08767 0.15343 0.57181 1.00000
  O26 O 0.29231 0.43447 0.48837 1.00000
  O27 O 0.98516 0.29810 0.89934 1.00000
  O28 O 0.17326 0.96068 0.37643 1.00000
  O29 O 0.28204 0.46584 0.01065 1.00000
  O30 O 0.69275 0.23039 0.06258 1.00000
  O31 O 0.01484 0.70190 0.10066 1.00000
  O32 O 0.43449 0.22752 0.66367 1.00000
  O33 O 0.60306 0.04718 0.70371 1.00000
  O34 O 0.67272 0.43251 0.39260 1.00000
  O35 O 0.77248 0.56551 0.16367 1.00000
  O36 O 0.95282 0.39694 0.20371 1.00000
  O37 O 0.56553 0.70769 0.98837 1.00000
  O38 O 0.82674 0.03932 0.62357 1.00000
  O39 O 0.84370 0.86751 0.92490 1.00000
  O40 O 0.96068 0.17326 0.12357 1.00000
  O41 O 0.76961 0.30725 0.56258 1.00000
  O42 O 0.84657 0.91233 0.07181 1.00000
  O43 O 0.06630 0.93038 0.71679 1.00000
  O44 O 0.22752 0.43449 0.83633 1.00000
  O45 O 0.63089 0.07479 0.22308 1.00000
  O46 O 0.03932 0.82674 0.87643 1.00000
  O47 O 0.56749 0.32728 0.89260 1.00000
  O48 O 0.53416 0.71796 0.51065 1.00000

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