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Ga4AsP3

Alexandria ALEX

Alex-ID: agm079977012 · Space group: P-43m (#215)

Basic Information

Formula
Ga4AsP3
Alex-ID
agm079977012
Elements
3
Sites
8
Space group
P-43m (#215)
Crystal system
cubic
Volume
171.92
ų
Cell a
5.5604
Å
Cell b
5.5604
Å
Cell c
5.5604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4AsP3
Ga
4.00 · 50.0%
As
1.00 · 12.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3885
eV/atom
Corrected total energy
-36.1040
eV
Raw total energy
-36.1040
eV

Electronic Structure

Indirect band gap
1.1828
eV
Direct band gap
1.1828
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1207_spg65

Decomposition

GaAs GaP

Computed at

2025-03-02 01:08:20

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: agm079977012).

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 agm079977012
data_agm079977012
_cell_length_a     5.56039
_cell_length_b     5.56039
_cell_length_c     5.56039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.91560
_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
  Ga1 Ga 0.25453 0.25453 0.25453 1.00000
  Ga2 Ga 0.74547 0.74547 0.25453 1.00000
  Ga3 Ga 0.74547 0.25453 0.74547 1.00000
  Ga4 Ga 0.25453 0.74547 0.74547 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
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