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GaH6RhAu

Alexandria ALEX

Alex-ID: agm007053391 · Space group: C2 (#5)

Basic Information

Formula
GaH6RhAu
Alex-ID
agm007053391
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
89.18
ų
Cell a
4.4824
Å
Cell b
4.4779
Å
Cell c
5.3701
Å
α angle
105.24
°
β angle
106.20
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH6RhAu
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-33.1567
eV
Raw total energy
-33.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_662_spg1

Decomposition

H6Au GaRh

Computed at

2024-01-28 00:36:17.867462

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: agm007053391).

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 agm007053391
data_agm007053391
_cell_length_a     4.48241
_cell_length_b     4.47791
_cell_length_c     5.37010
_cell_angle_alpha  105.24103
_cell_angle_beta   106.20311
_cell_angle_gamma  110.10116
_cell_volume       89.17725
_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 0.88722 0.00230 0.72330 1.00000
  H1 H 0.25234 0.43818 0.48077 1.00000
  H2 H 0.72417 0.24986 0.97570 1.00000
  H3 H 0.62953 0.16079 0.46795 1.00000
  H4 H 0.92614 0.71455 0.88988 1.00000
  H5 H 0.17079 0.96590 0.55442 1.00000
  H6 H 0.45731 0.63941 0.96315 1.00000
  Rh1 Rh 0.53288 0.35531 0.72251 1.00000
  Au1 Au 0.41951 0.47353 0.22235 1.00000
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