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Al3P2

Alexandria ALEX

Alex-ID: agm005505680 · Space group: Fdd2 (#43)

Basic Information

Formula
Al3P2
Alex-ID
agm005505680
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
165.84
ų
Cell a
8.0491
Å
Cell b
6.4942
Å
Cell c
5.9870
Å
α angle
80.20
°
β angle
52.66
°
γ angle
47.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3P2
Al
6.00 · 60.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4141
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-44.8570
eV
Raw total energy
-44.8570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
3.7324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_676_spg43

Decomposition

AlP Al

Computed at

2023-03-19 16:29:44.214402

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: agm005505680).

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 agm005505680
data_agm005505680
_cell_length_a     8.04914
_cell_length_b     6.49424
_cell_length_c     5.98699
_cell_angle_alpha  80.20389
_cell_angle_beta   52.66098
_cell_angle_gamma  47.13513
_cell_volume       165.84056
_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 0.31133 0.44703 0.74648 1.00000
  Al2 Al 0.49515 0.74648 0.44703 1.00000
  Al3 Al 0.80297 0.93867 0.75485 1.00000
  Al4 Al 0.50352 0.75485 0.93867 1.00000
  Al5 Al 0.93757 0.06243 0.06243 1.00000
  Al6 Al 0.18757 0.31243 0.31243 1.00000
  P1 P 0.41883 0.48888 0.25517 1.00000
  P2 P 0.83711 0.25517 0.48888 1.00000
  P3 P 0.76112 0.83117 0.41289 1.00000
  P4 P 0.99483 0.41289 0.83117 1.00000
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