Navigation

HEAS Data Platform · Materials Science Database

Ga3H3Ir2

Alexandria ALEX

Alex-ID: agm006338045 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ga3H3Ir2
Alex-ID
agm006338045
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.71
ų
Cell a
3.2818
Å
Cell b
4.7175
Å
Cell c
7.1706
Å
α angle
109.34
°
β angle
100.84
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3H3Ir2
Ga
3.00 · 37.5%
H
3.00 · 37.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
-0.0797
eV/atom
Corrected total energy
-37.1669
eV
Raw total energy
-37.1669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
1.7077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_133_spg2

Decomposition

Ga5Ir3 GaH6Ir

Computed at

2024-02-24 09:08:54

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: agm006338045).

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 agm006338045
data_agm006338045
_cell_length_a     3.28177
_cell_length_b     4.71753
_cell_length_c     7.17063
_cell_angle_alpha  109.34364
_cell_angle_beta   100.83654
_cell_angle_gamma  89.48945
_cell_volume       102.70910
_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 0.17585 0.37342 0.74909 1.00000
  Ga2 Ga 0.82415 0.62658 0.25091 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50268 0.77987 0.56459 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.49732 0.22013 0.43541 1.00000
  Ir1 Ir 0.03451 0.82345 0.64759 1.00000
  Ir2 Ir 0.96549 0.17655 0.35241 1.00000
Get direct link