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Ga(HIr3)2

Alexandria ALEX

Alex-ID: agm007285678 · Space group: C2/m (#12)

Basic Information

Formula
Ga(HIr3)2
Alex-ID
agm007285678
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.74
ų
Cell a
5.0871
Å
Cell b
5.0871
Å
Cell c
8.3435
Å
α angle
84.31
°
β angle
84.31
°
γ angle
31.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(HIr3)2
Ga
1.00 · 11.1%
H
2.00 · 22.2%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-62.0601
eV
Raw total energy
-62.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4460_spg12

Decomposition

GaH6Ir Ir GaIr

Computed at

2024-03-05 07:00:39.584247

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: agm007285678).

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 agm007285678
data_agm007285678
_cell_length_a     5.08710
_cell_length_b     5.08710
_cell_length_c     8.34347
_cell_angle_alpha  84.30539
_cell_angle_beta   84.30539
_cell_angle_gamma  31.35104
_cell_volume       111.73922
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90221 0.90221 0.78829 1.00000
  H2 H 0.09779 0.09779 0.21171 1.00000
  Ir1 Ir 0.32605 0.32605 0.59729 1.00000
  Ir2 Ir 0.67395 0.67395 0.40271 1.00000
  Ir3 Ir 0.94622 0.94622 0.33837 1.00000
  Ir4 Ir 0.70745 0.70745 0.87305 1.00000
  Ir5 Ir 0.05378 0.05378 0.66163 1.00000
  Ir6 Ir 0.29255 0.29255 0.12695 1.00000
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