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AlGaH6Rh

Alexandria ALEX

Alex-ID: agm007664797 · Space group: P1 (#1)

Basic Information

Formula
AlGaH6Rh
Alex-ID
agm007664797
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.96
ų
Cell a
4.6061
Å
Cell b
4.7835
Å
Cell c
4.3354
Å
α angle
98.79
°
β angle
117.08
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaH6Rh
Al
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.1067
eV/atom
Corrected total energy
-34.5253
eV
Raw total energy
-34.5253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_706_spg1

Decomposition

GaH6 AlRh

Computed at

2024-02-08 09:23:19

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: agm007664797).

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 agm007664797
data_agm007664797
_cell_length_a     4.60608
_cell_length_b     4.78353
_cell_length_c     4.33544
_cell_angle_alpha  98.78830
_cell_angle_beta   117.08211
_cell_angle_gamma  83.70992
_cell_volume       83.96490
_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
  Al1 Al 0.35881 0.48199 0.25036 1.00000
  Ga1 Ga 0.77540 0.95678 0.56344 1.00000
  H1 H 0.38868 0.58154 0.70560 1.00000
  H2 H 0.85394 0.69909 0.26035 1.00000
  H3 H 0.94563 0.59545 0.79585 1.00000
  H4 H 0.36533 0.84277 0.29779 1.00000
  H5 H 0.05970 0.22932 0.20002 1.00000
  H6 H 0.51487 0.20184 0.00365 1.00000
  Rh1 Rh 0.73782 0.41113 0.92309 1.00000
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