Navigation

HEAS Data Platform · Materials Science Database

Ga3H4

Alexandria ALEX

Alex-ID: agm098375136 · Space group: P1 (#1)

Basic Information

Formula
Ga3H4
Alex-ID
agm098375136
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.71
ų
Cell a
7.4284
Å
Cell b
4.8733
Å
Cell c
6.1287
Å
α angle
109.46
°
β angle
110.05
°
γ angle
91.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3H4
Ga
6.00 · 42.9%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
0.1308
eV/atom
Corrected total energy
-42.2623
eV
Raw total energy
-42.2623
eV

Electronic Structure

Indirect band gap
0.3641
eV
Direct band gap
0.3641
eV
DOS at Fermi level
-0.0113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2463_spg1

Decomposition

GaH6 Ga

Computed at

2025-04-29 22:45:06

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: agm098375136).

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 agm098375136
data_agm098375136
_cell_length_a     7.42841
_cell_length_b     4.87328
_cell_length_c     6.12867
_cell_angle_alpha  109.46029
_cell_angle_beta   110.05187
_cell_angle_gamma  91.99185
_cell_volume       193.70752
_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 0.07174 0.36293 0.52510 1.00000
  Ga2 Ga 0.08701 0.05905 0.08861 1.00000
  Ga3 Ga 0.78376 0.28821 0.65746 1.00000
  Ga4 Ga 0.97259 0.57901 0.10707 1.00000
  Ga5 Ga 0.64507 0.76685 0.37416 1.00000
  Ga6 Ga 0.39403 0.01911 0.86407 1.00000
  H1 H 0.62023 0.03749 0.96119 1.00000
  H2 H 0.98613 0.96466 0.78996 1.00000
  H3 H 0.32751 0.12473 0.11476 1.00000
  H4 H 0.64141 0.53456 0.52429 1.00000
  H5 H 0.46414 0.62615 0.11724 1.00000
  H6 H 0.26673 0.68249 0.68203 1.00000
  H7 H 0.84338 0.65068 0.29976 1.00000
  H8 H 0.29098 0.19880 0.68373 1.00000
Get direct link