Navigation

HEAS Data Platform · Materials Science Database

GaH6IrPt

Alexandria ALEX

Alex-ID: agm007664871 · Space group: P1 (#1)

Basic Information

Formula
GaH6IrPt
Alex-ID
agm007664871
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.49
ų
Cell a
4.7465
Å
Cell b
4.6831
Å
Cell c
5.1508
Å
α angle
119.83
°
β angle
121.71
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH6IrPt
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.1033
eV/atom
Corrected total energy
-38.3465
eV
Raw total energy
-38.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.8804
eV
DOS at Fermi level
0.4020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_152_spg5

Decomposition

GaH6Ir H3Pt GaPt2 Ir

Computed at

2024-02-09 05:50:25

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: agm007664871).

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 agm007664871
data_agm007664871
_cell_length_a     4.74648
_cell_length_b     4.68306
_cell_length_c     5.15077
_cell_angle_alpha  119.82579
_cell_angle_beta   121.71243
_cell_angle_gamma  74.55314
_cell_volume       84.49464
_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 0.81671 0.85500 0.82127 1.00000
  H1 H 0.25308 0.09628 0.44873 1.00000
  H2 H 0.72459 0.16027 0.43199 1.00000
  H3 H 0.59038 0.34146 0.05516 1.00000
  H4 H 0.03925 0.31783 0.93709 1.00000
  H5 H 0.39343 0.69837 0.92653 1.00000
  H6 H 0.26746 0.53368 0.46151 1.00000
  Ir1 Ir 0.59844 0.34836 0.71208 1.00000
  Pt1 Pt 0.31657 0.64879 0.20544 1.00000
Get direct link