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Al(H2Rh3)2

Alexandria ALEX

Alex-ID: agm006524968 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Al(H2Rh3)2
Alex-ID
agm006524968
Elements
3
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
224.94
ų
Cell a
13.6014
Å
Cell b
3.7051
Å
Cell c
4.8298
Å
α angle
67.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(H2Rh3)2
Al
2.00 · 9.1%
H
8.00 · 36.4%
Rh
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.1327
eV/atom
Corrected total energy
-124.5462
eV
Raw total energy
-124.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2870
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C6_269_spg63

Decomposition

AlRh7 H8Rh3 AlRh

Computed at

2024-03-03 22:11:43.432057

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: agm006524968).

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 agm006524968
data_agm006524968
_cell_length_a     13.60145
_cell_length_b     3.70512
_cell_length_c     4.82977
_cell_angle_alpha  67.54404
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.94012
_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 0.25000 0.17620 0.14016 1.00000
  Al2 Al 0.75000 0.82380 0.85984 1.00000
  H1 H 0.53976 0.18606 0.79307 1.00000
  H2 H 0.12173 0.78816 0.67495 1.00000
  H3 H 0.46024 0.81394 0.20693 1.00000
  H4 H 0.87827 0.21184 0.32505 1.00000
  H5 H 0.96024 0.18606 0.79307 1.00000
  H6 H 0.03976 0.81394 0.20693 1.00000
  H7 H 0.62173 0.21184 0.32505 1.00000
  H8 H 0.37827 0.78816 0.67495 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.34970 0.56339 0.36394 1.00000
  Rh4 Rh 0.65030 0.43661 0.63606 1.00000
  Rh5 Rh 0.84970 0.43661 0.63606 1.00000
  Rh6 Rh 0.15030 0.56339 0.36394 1.00000
  Rh7 Rh 0.42134 0.30109 0.92618 1.00000
  Rh8 Rh 0.57866 0.69891 0.07382 1.00000
  Rh9 Rh 0.92134 0.69891 0.07382 1.00000
  Rh10 Rh 0.07866 0.30109 0.92618 1.00000
  Rh11 Rh 0.25000 0.88254 0.74939 1.00000
  Rh12 Rh 0.75000 0.11746 0.25061 1.00000
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