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H6IrRh

Alexandria ALEX

Alex-ID: agm080897773 · Space group: Cm (#8)

Basic Information

Formula
H6IrRh
Alex-ID
agm080897773
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
60.80
ų
Cell a
5.0087
Å
Cell b
4.5167
Å
Cell c
3.1334
Å
α angle
69.49
°
β angle
71.26
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6IrRh
H
6.00 · 75.0%
Ir
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-35.3699
eV
Raw total energy
-35.3699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
2.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_150_spg146

Decomposition

H2 Ir H8Rh3

Computed at

2025-06-26 18:13:04

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: agm080897773).

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 agm080897773
data_agm080897773
_cell_length_a     5.00873
_cell_length_b     4.51667
_cell_length_c     3.13337
_cell_angle_alpha  69.48993
_cell_angle_beta   71.25974
_cell_angle_gamma  70.23203
_cell_volume       60.80365
_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
  H1 H 0.06134 0.70558 0.99290 1.00000
  H2 H 0.93572 0.26973 0.77348 1.00000
  H3 H 0.63018 0.08763 0.51223 1.00000
  H4 H 0.36642 0.13907 0.12134 1.00000
  H5 H 0.54226 0.64489 0.77911 1.00000
  H6 H 0.26039 0.44215 0.52461 1.00000
  Ir1 Ir 0.29467 0.01926 0.71879 1.00000
  Rh1 Rh 0.90902 0.69169 0.57754 1.00000
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