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Al2GaH6Rh

Alexandria ALEX

Alex-ID: agm007884261 · Space group: Imma (#74)

Basic Information

Formula
Al2GaH6Rh
Alex-ID
agm007884261
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
195.90
ų
Cell a
6.9146
Å
Cell b
6.9146
Å
Cell c
5.5238
Å
α angle
66.45
°
β angle
66.45
°
γ angle
56.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2GaH6Rh
Al
4.00 · 20.0%
Ga
2.00 · 10.0%
H
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-76.1354
eV
Raw total energy
-76.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
2.2498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2439_spg74

Decomposition

AlH9 AlH3 Ga5Rh AlRh

Computed at

2024-02-09 00:17:33

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: agm007884261).

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 agm007884261
data_agm007884261
_cell_length_a     6.91458
_cell_length_b     6.91458
_cell_length_c     5.52375
_cell_angle_alpha  66.45082
_cell_angle_beta   66.45082
_cell_angle_gamma  56.31883
_cell_volume       195.90385
_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 0.70494 0.70510 0.29508 1.00000
  Al2 Al 0.29490 0.29506 0.20492 1.00000
  Al3 Al 0.29506 0.29490 0.70492 1.00000
  Al4 Al 0.70510 0.70494 0.79508 1.00000
  Ga1 Ga 0.05970 0.94030 0.75000 1.00000
  Ga2 Ga 0.94030 0.05970 0.25000 1.00000
  H1 H 0.50003 0.99995 0.80741 1.00000
  H2 H 0.00005 0.49997 0.69259 1.00000
  H3 H 0.49997 0.00005 0.19259 1.00000
  H4 H 0.99995 0.50003 0.30741 1.00000
  H5 H 0.76559 0.84546 0.44462 1.00000
  H6 H 0.15454 0.23441 0.05538 1.00000
  H7 H 0.23441 0.15454 0.55538 1.00000
  H8 H 0.84546 0.76559 0.94462 1.00000
  H9 H 0.33119 0.66877 0.01497 1.00000
  H10 H 0.33123 0.66881 0.48503 1.00000
  H11 H 0.66881 0.33123 0.98503 1.00000
  H12 H 0.66877 0.33119 0.51497 1.00000
  Rh1 Rh 0.47132 0.52868 0.75000 1.00000
  Rh2 Rh 0.52868 0.47132 0.25000 1.00000
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