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Al2PO7

Alexandria ALEX

Alex-ID: agm005263841 · Space group: C2/m (#12)

Basic Information

Formula
Al2PO7
Alex-ID
agm005263841
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.29
ų
Cell a
7.8846
Å
Cell b
7.8846
Å
Cell c
5.2055
Å
α angle
69.62
°
β angle
69.62
°
γ angle
63.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2PO7
Al
4.00 · 20.0%
P
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2977
eV/atom
Formation energy
-2.4534
eV/atom
Corrected total energy
-144.2844
eV
Raw total energy
-134.4523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
7.8767
Total magnetisation
6.0787
μB

Additional Information

Prototype ID

AB2C7_491_spg12

Decomposition

AlPO4 Al2O3 AlO5

Computed at

2023-05-08 13:20:38.765342

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: agm005263841).

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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005263841
data_agm005263841
_cell_length_a     7.88462
_cell_length_b     7.88462
_cell_length_c     5.20550
_cell_angle_alpha  69.61701
_cell_angle_beta   69.61701
_cell_angle_gamma  63.54442
_cell_volume       264.29316
_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 0.21114 0.78886 0.00000 1.00000
  Al2 Al 0.78886 0.21114 0.00000 1.00000
  Al3 Al 0.21511 0.21511 0.54069 1.00000
  Al4 Al 0.78489 0.78489 0.45931 1.00000
  P1 P 0.36651 0.36651 0.88170 1.00000
  P2 P 0.63349 0.63349 0.11830 1.00000
  O1 O 0.26932 0.26932 0.17373 1.00000
  O2 O 0.73068 0.73068 0.82627 1.00000
  O3 O 0.32164 0.32164 0.65317 1.00000
  O4 O 0.67836 0.67836 0.34683 1.00000
  O5 O 0.58808 0.28588 0.84211 1.00000
  O6 O 0.28588 0.58808 0.84211 1.00000
  O7 O 0.41192 0.71412 0.15789 1.00000
  O8 O 0.71412 0.41192 0.15789 1.00000
  O9 O 0.06331 0.06331 0.07109 1.00000
  O10 O 0.93669 0.93669 0.92891 1.00000
  O11 O 0.28746 0.96066 0.68606 1.00000
  O12 O 0.96066 0.28746 0.68606 1.00000
  O13 O 0.71254 0.03934 0.31394 1.00000
  O14 O 0.03934 0.71254 0.31394 1.00000
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