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HEAS Data Platform · Materials Science Database

AlP2I9

Alexandria ALEX

Alex-ID: agm005223286 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
AlP2I9
Alex-ID
agm005223286
Elements
3
Sites
96
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
4,997.02
ų
Cell a
11.2097
Å
Cell b
20.3227
Å
Cell c
21.9349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlP2I9
Al
8.00 · 8.3%
P
16.00 · 16.7%
I
72.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2804
eV/atom
Corrected total energy
-255.0485
eV
Raw total energy
-255.0485
eV

Electronic Structure

Indirect band gap
1.8445
eV
Direct band gap
1.8530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_99_spg61

Decomposition

AlP2I9

Computed at

2023-04-29 09:22:45.816708

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: agm005223286).

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 agm005223286
data_agm005223286
_cell_length_a     11.20973
_cell_length_b     20.32269
_cell_length_c     21.93486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       4997.02053
_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 0.87978 0.26248 0.36552 1.00000
  Al2 Al 0.37978 0.23752 0.63448 1.00000
  Al3 Al 0.12022 0.76248 0.13448 1.00000
  Al4 Al 0.62022 0.73752 0.86552 1.00000
  Al5 Al 0.12022 0.73752 0.63448 1.00000
  Al6 Al 0.62022 0.76248 0.36552 1.00000
  Al7 Al 0.87978 0.23752 0.86552 1.00000
  Al8 Al 0.37978 0.26248 0.13448 1.00000
  P1 P 0.83544 0.03604 0.13162 1.00000
  P2 P 0.33544 0.46396 0.86838 1.00000
  P3 P 0.16456 0.53604 0.36838 1.00000
  P4 P 0.66456 0.96396 0.63162 1.00000
  P5 P 0.16456 0.96396 0.86838 1.00000
  P6 P 0.66456 0.53604 0.13162 1.00000
  P7 P 0.83544 0.46396 0.63162 1.00000
  P8 P 0.33544 0.03604 0.36838 1.00000
  P9 P 0.69129 0.97480 0.08671 1.00000
  P10 P 0.19129 0.52520 0.91329 1.00000
  P11 P 0.30871 0.47480 0.41329 1.00000
  P12 P 0.80871 0.02520 0.58671 1.00000
  P13 P 0.30871 0.02520 0.91329 1.00000
  P14 P 0.80871 0.47480 0.08671 1.00000
  P15 P 0.69129 0.52520 0.58671 1.00000
  P16 P 0.19129 0.97480 0.41329 1.00000
  I1 I 0.00774 0.26274 0.46295 1.00000
  I2 I 0.74818 0.34268 0.87011 1.00000
  I3 I 0.75182 0.65732 0.37011 1.00000
  I4 I 0.25182 0.84268 0.62989 1.00000
  I5 I 0.75182 0.84268 0.87011 1.00000
  I6 I 0.25182 0.65732 0.12989 1.00000
  I7 I 0.24818 0.34268 0.62989 1.00000
  I8 I 0.74818 0.15732 0.37011 1.00000
  I9 I 0.02572 0.05389 0.40373 1.00000
  I10 I 0.52572 0.44611 0.59627 1.00000
  I11 I 0.97428 0.55389 0.09627 1.00000
  I12 I 0.47428 0.94611 0.90373 1.00000
  I13 I 0.97428 0.94611 0.59627 1.00000
  I14 I 0.47428 0.55389 0.40373 1.00000
  I15 I 0.02572 0.44611 0.90373 1.00000
  I16 I 0.52572 0.05389 0.09627 1.00000
  I17 I 0.15479 0.89441 0.33183 1.00000
  I18 I 0.65479 0.60559 0.66817 1.00000
  I19 I 0.84521 0.39441 0.16817 1.00000
  I20 I 0.34521 0.10559 0.83183 1.00000
  I21 I 0.84521 0.10559 0.66817 1.00000
  I22 I 0.34521 0.39441 0.33183 1.00000
  I23 I 0.15479 0.60559 0.83183 1.00000
  I24 I 0.65479 0.89441 0.16817 1.00000
  I25 I 0.24818 0.15732 0.12989 1.00000
  I26 I 0.01028 0.53751 0.63608 1.00000
  I27 I 0.48972 0.46249 0.13608 1.00000
  I28 I 0.98972 0.03751 0.86392 1.00000
  I29 I 0.48972 0.03751 0.63608 1.00000
  I30 I 0.98972 0.46249 0.36392 1.00000
  I31 I 0.51028 0.53751 0.86392 1.00000
  I32 I 0.01028 0.96249 0.13608 1.00000
  I33 I 0.29142 0.08499 0.26832 1.00000
  I34 I 0.79142 0.41501 0.73168 1.00000
  I35 I 0.70858 0.58499 0.23168 1.00000
  I36 I 0.20858 0.91501 0.76832 1.00000
  I37 I 0.70858 0.91501 0.73168 1.00000
  I38 I 0.20858 0.58499 0.26832 1.00000
  I39 I 0.29142 0.41501 0.76832 1.00000
  I40 I 0.79142 0.08499 0.23168 1.00000
  I41 I 0.38321 0.12272 0.44297 1.00000
  I42 I 0.88321 0.37728 0.55703 1.00000
  I43 I 0.61679 0.62272 0.05703 1.00000
  I44 I 0.11679 0.87728 0.94297 1.00000
  I45 I 0.61679 0.87728 0.55703 1.00000
  I46 I 0.11679 0.62272 0.44297 1.00000
  I47 I 0.38321 0.37728 0.94297 1.00000
  I48 I 0.88321 0.12272 0.05703 1.00000
  I49 I 0.51028 0.96249 0.36392 1.00000
  I50 I 0.50774 0.23726 0.53705 1.00000
  I51 I 0.99226 0.76274 0.03705 1.00000
  I52 I 0.49226 0.73726 0.96295 1.00000
  I53 I 0.99226 0.73726 0.53705 1.00000
  I54 I 0.49226 0.76274 0.46295 1.00000
  I55 I 0.00774 0.23726 0.96295 1.00000
  I56 I 0.50774 0.26274 0.03705 1.00000
  I57 I 0.00614 0.26289 0.26969 1.00000
  I58 I 0.50614 0.23711 0.73031 1.00000
  I59 I 0.99386 0.76289 0.23031 1.00000
  I60 I 0.49386 0.73711 0.76969 1.00000
  I61 I 0.99386 0.73711 0.73031 1.00000
  I62 I 0.49386 0.76289 0.26969 1.00000
  I63 I 0.00614 0.23711 0.76969 1.00000
  I64 I 0.50614 0.26289 0.23031 1.00000
  I65 I 0.74335 0.36452 0.36690 1.00000
  I66 I 0.24335 0.13548 0.63310 1.00000
  I67 I 0.25665 0.86452 0.13310 1.00000
  I68 I 0.75665 0.63548 0.86690 1.00000
  I69 I 0.25665 0.63548 0.63310 1.00000
  I70 I 0.75665 0.86452 0.36690 1.00000
  I71 I 0.74335 0.13548 0.86690 1.00000
  I72 I 0.24335 0.36452 0.13310 1.00000
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