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Al4GaP5

Alexandria ALEX

Alex-ID: agm014778094 · Space group: R3m (#160)

Basic Information

Formula
Al4GaP5
Alex-ID
agm014778094
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
208.67
ų
Cell a
16.0297
Å
Cell b
16.0297
Å
Cell c
16.0297
Å
α angle
13.96
°
β angle
13.96
°
γ angle
13.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4GaP5
Al
4.00 · 40.0%
Ga
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.5625
eV/atom
Corrected total energy
-50.6854
eV
Raw total energy
-50.6854
eV

Electronic Structure

Indirect band gap
1.7546
eV
Direct band gap
2.0886
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

GaP AlP

Computed at

2024-12-25 16:41:07

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: agm014778094).

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 agm014778094
data_agm014778094
_cell_length_a     16.02966
_cell_length_b     16.02966
_cell_length_c     16.02966
_cell_angle_alpha  13.96169
_cell_angle_beta   13.96169
_cell_angle_gamma  13.96169
_cell_volume       208.67230
_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 0.00011 0.00011 0.00011 1.00000
  Al2 Al 0.40013 0.40013 0.40013 1.00000
  Al3 Al 0.80013 0.80013 0.80013 1.00000
  Al4 Al 0.20008 0.20008 0.20008 1.00000
  Ga1 Ga 0.60016 0.60016 0.60016 1.00000
  P1 P 0.05019 0.05019 0.05019 1.00000
  P2 P 0.45019 0.45019 0.45019 1.00000
  P3 P 0.85019 0.85019 0.85019 1.00000
  P4 P 0.25004 0.25004 0.25004 1.00000
  P5 P 0.65030 0.65030 0.65030 1.00000
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