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H8Ir2Rh3

Alexandria ALEX

Alex-ID: agm006385205 · Space group: P-1 (#2)

Basic Information

Formula
H8Ir2Rh3
Alex-ID
agm006385205
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.44
ų
Cell a
2.7620
Å
Cell b
5.0401
Å
Cell c
7.8392
Å
α angle
92.73
°
β angle
102.44
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Ir2Rh3
H
8.00 · 61.5%
Ir
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-64.5635
eV
Raw total energy
-64.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_759_spg10

Decomposition

Ir H8Rh3

Computed at

2024-02-29 21:44:37.108184

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: agm006385205).

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 agm006385205
data_agm006385205
_cell_length_a     2.76205
_cell_length_b     5.04012
_cell_length_c     7.83917
_cell_angle_alpha  92.73241
_cell_angle_beta   102.44146
_cell_angle_gamma  89.79716
_cell_volume       106.44310
_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 0.79059 0.31422 0.44175 1.00000
  H2 H 0.20941 0.68578 0.55825 1.00000
  H3 H 0.40768 0.69566 0.86243 1.00000
  H4 H 0.59232 0.30434 0.13757 1.00000
  H5 H 0.24046 0.93999 0.38149 1.00000
  H6 H 0.38828 0.30433 0.89752 1.00000
  H7 H 0.61172 0.69567 0.10248 1.00000
  H8 H 0.75954 0.06001 0.61851 1.00000
  Ir1 Ir 0.81480 0.75048 0.70936 1.00000
  Ir2 Ir 0.18520 0.24952 0.29064 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.29660 0.27030 0.68309 1.00000
  Rh3 Rh 0.70340 0.72970 0.31691 1.00000
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