Navigation

HEAS Data Platform · Materials Science Database

GaAs2H2Ir7

Alexandria ALEX

Alex-ID: agm006713630 · Space group: P-1 (#2)

Basic Information

Formula
GaAs2H2Ir7
Alex-ID
agm006713630
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.82
ų
Cell a
3.7901
Å
Cell b
3.8914
Å
Cell c
11.5778
Å
α angle
85.06
°
β angle
80.58
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAs2H2Ir7
Ga
1.00 · 8.3%
As
2.00 · 16.7%
H
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3165
eV/atom
Formation energy
0.1185
eV/atom
Corrected total energy
-79.4132
eV
Raw total energy
-79.4132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
8.2858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_201_spg12

Decomposition

GaH6Ir As2Ir Ir GaIr

Computed at

2024-02-26 10:39:49

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: agm006713630).

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 agm006713630
data_agm006713630
_cell_length_a     3.79013
_cell_length_b     3.89144
_cell_length_c     11.57782
_cell_angle_alpha  85.05788
_cell_angle_beta   80.57624
_cell_angle_gamma  89.97611
_cell_volume       167.81526
_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
  As1 As 0.79156 0.72896 0.43187 1.00000
  As2 As 0.20844 0.27104 0.56813 1.00000
  H1 H 0.30922 0.87593 0.73601 1.00000
  H2 H 0.69078 0.12407 0.26399 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.32395 0.40502 0.34987 1.00000
  Ir3 Ir 0.67605 0.59498 0.65013 1.00000
  Ir4 Ir 0.40648 0.94603 0.17299 1.00000
  Ir5 Ir 0.92692 0.46114 0.16974 1.00000
  Ir6 Ir 0.07308 0.53886 0.83026 1.00000
  Ir7 Ir 0.59352 0.05397 0.82701 1.00000
Get direct link