Navigation

HEAS Data Platform · Materials Science Database

Ga2P2H5

Alexandria ALEX

Alex-ID: agm007369121 · Space group: P-1 (#2)

Basic Information

Formula
Ga2P2H5
Alex-ID
agm007369121
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.38
ų
Cell a
2.6095
Å
Cell b
6.2123
Å
Cell c
8.6459
Å
α angle
64.38
°
β angle
90.36
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2P2H5
Ga
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2928
eV/atom
Formation energy
0.1111
eV/atom
Corrected total energy
-32.0770
eV
Raw total energy
-32.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_507_spg2

Decomposition

H2 GaP

Computed at

2024-02-08 04:08:37

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: agm007369121).

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 agm007369121
data_agm007369121
_cell_length_a     2.60954
_cell_length_b     6.21234
_cell_length_c     8.64593
_cell_angle_alpha  64.37903
_cell_angle_beta   90.35880
_cell_angle_gamma  89.91766
_cell_volume       126.37654
_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 0.99153 0.12253 0.77741 1.00000
  Ga2 Ga 0.00847 0.87747 0.22259 1.00000
  P1 P 0.98949 0.55553 0.74379 1.00000
  P2 P 0.01051 0.44447 0.25621 1.00000
  H1 H 0.98939 0.75663 0.79203 1.00000
  H2 H 0.01061 0.24337 0.20797 1.00000
  H3 H 0.98451 0.69889 0.56277 1.00000
  H4 H 0.01549 0.30111 0.43723 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
Get direct link