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AlH3RuRh

Alexandria ALEX

Alex-ID: agm007649587 · Space group: P2_1/m (#11)

Basic Information

Formula
AlH3RuRh
Alex-ID
agm007649587
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
105.06
ų
Cell a
2.9994
Å
Cell b
3.8430
Å
Cell c
9.1205
Å
α angle
87.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH3RuRh
Al
2.00 · 16.7%
H
6.00 · 50.0%
Ru
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-62.3662
eV
Raw total energy
-62.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0749
eV
DOS at Fermi level
3.4820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_218_spg11

Decomposition

H8Ru3 AlRh H2

Computed at

2024-05-29 05:54:55.193032

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: agm007649587).

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 agm007649587
data_agm007649587
_cell_length_a     2.99939
_cell_length_b     3.84298
_cell_length_c     9.12050
_cell_angle_alpha  87.95483
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.06118
_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 0.75000 0.26646 0.71027 1.00000
  Al2 Al 0.25000 0.73354 0.28973 1.00000
  H1 H 0.25000 0.06385 0.92492 1.00000
  H2 H 0.75000 0.93615 0.07508 1.00000
  H3 H 0.75000 0.76580 0.48977 1.00000
  H4 H 0.25000 0.23420 0.51023 1.00000
  H5 H 0.25000 0.61201 0.80235 1.00000
  H6 H 0.75000 0.38799 0.19765 1.00000
  Ru1 Ru 0.75000 0.22380 0.39018 1.00000
  Ru2 Ru 0.25000 0.77620 0.60982 1.00000
  Rh1 Rh 0.75000 0.78657 0.89400 1.00000
  Rh2 Rh 0.25000 0.21343 0.10600 1.00000
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