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H6IrRh4

Alexandria ALEX

Alex-ID: agm007339569 · Space group: Cm (#8)

Basic Information

Formula
H6IrRh4
Alex-ID
agm007339569
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.54
ų
Cell a
5.2445
Å
Cell b
5.2445
Å
Cell c
8.0595
Å
α angle
58.36
°
β angle
58.36
°
γ angle
30.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6IrRh4
H
6.00 · 54.5%
Ir
1.00 · 9.1%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
0.0462
eV/atom
Corrected total energy
-57.1975
eV
Raw total energy
-57.1975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_238_spg8

Decomposition

Ir3Rh4 Ir2Rh5 H8Rh3

Computed at

2024-03-05 18:50:19.649735

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: agm007339569).

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 agm007339569
data_agm007339569
_cell_length_a     5.24449
_cell_length_b     5.24449
_cell_length_c     8.05952
_cell_angle_alpha  58.36144
_cell_angle_beta   58.36144
_cell_angle_gamma  30.91282
_cell_volume       95.53857
_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 0.94278 0.94278 0.10474 1.00000
  H2 H 0.67445 0.67445 0.73094 1.00000
  H3 H 0.70730 0.70730 0.05039 1.00000
  H4 H 0.37515 0.37515 0.98690 1.00000
  H5 H 0.28152 0.28152 0.32468 1.00000
  H6 H 0.56343 0.56343 0.36520 1.00000
  Ir1 Ir 0.26946 0.26946 0.87544 1.00000
  Rh1 Rh 0.02211 0.02211 0.84351 1.00000
  Rh2 Rh 0.71125 0.71125 0.48620 1.00000
  Rh3 Rh 0.94964 0.94964 0.53736 1.00000
  Rh4 Rh 0.49656 0.49656 0.19463 1.00000
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