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Al2H8IrRh

Alexandria ALEX

Alex-ID: agm007209346 · Space group: C2/m (#12)

Basic Information

Formula
Al2H8IrRh
Alex-ID
agm007209346
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.21
ų
Cell a
4.7333
Å
Cell b
5.0039
Å
Cell c
5.2934
Å
α angle
68.70
°
β angle
78.97
°
γ angle
58.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H8IrRh
Al
2.00 · 16.7%
H
8.00 · 66.7%
Ir
1.00 · 8.3%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2442
eV/atom
Formation energy
-0.1246
eV/atom
Corrected total energy
-51.1168
eV
Raw total energy
-51.1168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1357
eV
DOS at Fermi level
0.6614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1157_spg2

Decomposition

AlH6Ir AlRh H2

Computed at

2024-01-31 18:11:39

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: agm007209346).

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 agm007209346
data_agm007209346
_cell_length_a     4.73332
_cell_length_b     5.00386
_cell_length_c     5.29343
_cell_angle_alpha  68.69809
_cell_angle_beta   78.97464
_cell_angle_gamma  58.13647
_cell_volume       99.20640
_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 0.64751 0.17515 0.50223 1.00000
  Al2 Al 0.35249 0.82485 0.49777 1.00000
  H1 H 0.66780 0.04926 0.87633 1.00000
  H2 H 0.99771 0.26778 0.34620 1.00000
  H3 H 0.33220 0.95074 0.12367 1.00000
  H4 H 0.00709 0.62832 0.14516 1.00000
  H5 H 0.99291 0.37168 0.85484 1.00000
  H6 H 0.33218 0.72108 0.87329 1.00000
  H7 H 0.66782 0.27892 0.12671 1.00000
  H8 H 0.00229 0.73222 0.65380 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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