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Al2H8RhAu

Alexandria ALEX

Alex-ID: agm007209364 · Space group: P-1 (#2)

Basic Information

Formula
Al2H8RhAu
Alex-ID
agm007209364
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.78
ų
Cell a
4.1899
Å
Cell b
4.6344
Å
Cell c
6.4811
Å
α angle
93.84
°
β angle
105.02
°
γ angle
110.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H8RhAu
Al
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-44.1773
eV
Raw total energy
-44.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1282
eV
DOS at Fermi level
1.6301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

AlH9 H6Au AlRh AlAu

Computed at

2024-01-28 09:28:03.964314

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: agm007209364).

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 agm007209364
data_agm007209364
_cell_length_a     4.18994
_cell_length_b     4.63441
_cell_length_c     6.48105
_cell_angle_alpha  93.83852
_cell_angle_beta   105.01583
_cell_angle_gamma  110.88270
_cell_volume       111.78330
_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 0.42214 0.77068 0.27508 1.00000
  Al2 Al 0.57786 0.22932 0.72492 1.00000
  H1 H 0.59975 0.78506 0.05194 1.00000
  H2 H 0.81902 0.75962 0.43045 1.00000
  H3 H 0.40025 0.21494 0.94806 1.00000
  H4 H 0.95302 0.60424 0.74649 1.00000
  H5 H 0.04698 0.39576 0.25351 1.00000
  H6 H 0.59302 0.19570 0.38616 1.00000
  H7 H 0.40698 0.80430 0.61384 1.00000
  H8 H 0.18098 0.24038 0.56955 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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