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GaHIr

Alexandria ALEX

Alex-ID: agm005685865 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
GaHIr
Alex-ID
agm005685865
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
70.38
ų
Cell a
3.3614
Å
Cell b
4.9434
Å
Cell c
4.9434
Å
α angle
95.95
°
β angle
70.12
°
γ angle
70.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHIr
Ga
2.00 · 33.3%
H
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.2185
eV/atom
Corrected total energy
-31.5709
eV
Raw total energy
-31.5709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1095
eV
DOS at Fermi level
1.6476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_869_spg71

Decomposition

GaH6Ir GaIr

Computed at

2023-06-17 14:23:54.833673

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: agm005685865).

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 agm005685865
data_agm005685865
_cell_length_a     3.36141
_cell_length_b     4.94336
_cell_length_c     4.94336
_cell_angle_alpha  95.95369
_cell_angle_beta   70.12358
_cell_angle_gamma  70.12358
_cell_volume       70.37754
_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 0.50000 0.20872 0.79128 1.00000
  Ga2 Ga 0.50000 0.79128 0.20872 1.00000
  H1 H 0.16049 0.33951 0.33951 1.00000
  H2 H 0.83951 0.66049 0.66049 1.00000
  Ir1 Ir 0.75198 0.24802 0.24802 1.00000
  Ir2 Ir 0.24802 0.75198 0.75198 1.00000
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