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Al2H5Rh2

Alexandria ALEX

Alex-ID: agm007251879 · Space group: C2/m (#12)

Basic Information

Formula
Al2H5Rh2
Alex-ID
agm007251879
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.69
ų
Cell a
4.5109
Å
Cell b
5.1308
Å
Cell c
10.0865
Å
α angle
49.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H5Rh2
Al
4.00 · 22.2%
H
10.00 · 55.6%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2590
eV/atom
Formation energy
-0.2248
eV/atom
Corrected total energy
-80.8326
eV
Raw total energy
-80.8326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1964_spg12

Decomposition

H2 AlRh

Computed at

2024-03-26 04:22:45.416705

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: agm007251879).

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 agm007251879
data_agm007251879
_cell_length_a     4.51095
_cell_length_b     5.13079
_cell_length_c     10.08652
_cell_angle_alpha  49.56434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.68675
_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 0.50074 0.92005 0.20244 1.00000
  Al2 Al 0.99926 0.92005 0.70244 1.00000
  Al3 Al 0.49926 0.07995 0.79756 1.00000
  Al4 Al 0.00074 0.07995 0.29756 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.27274 0.25158 0.38106 1.00000
  H4 H 0.77126 0.25143 0.88103 1.00000
  H5 H 0.72874 0.25143 0.38103 1.00000
  H6 H 0.22726 0.25158 0.88106 1.00000
  H7 H 0.72726 0.74842 0.61894 1.00000
  H8 H 0.22874 0.74857 0.11897 1.00000
  H9 H 0.27126 0.74857 0.61897 1.00000
  H10 H 0.77274 0.74842 0.11894 1.00000
  Rh1 Rh 0.50064 0.40753 0.19857 1.00000
  Rh2 Rh 0.49936 0.59247 0.80143 1.00000
  Rh3 Rh 0.00064 0.59247 0.30143 1.00000
  Rh4 Rh 0.99936 0.40753 0.69857 1.00000
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