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Ir3Rh8

Alexandria ALEX

Alex-ID: agm028826953 · Space group: P-1 (#2)

Basic Information

Formula
Ir3Rh8
Alex-ID
agm028826953
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.79
ų
Cell a
4.7104
Å
Cell b
6.0862
Å
Cell c
6.0881
Å
α angle
107.51
°
β angle
97.44
°
γ angle
104.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Rh8
Ir
3.00 · 27.3%
Rh
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.0131
eV/atom
Corrected total energy
-85.5385
eV
Raw total energy
-85.5385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_39_spg12

Decomposition

IrRh6 Ir2Rh5

Computed at

2024-11-02 22:11:11.800326

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: agm028826953).

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 agm028826953
data_agm028826953
_cell_length_a     4.71038
_cell_length_b     6.08622
_cell_length_c     6.08812
_cell_angle_alpha  107.51153
_cell_angle_beta   97.43506
_cell_angle_gamma  104.86042
_cell_volume       156.78905
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.91112 0.63741 0.18179 1.00000
  Ir3 Ir 0.08888 0.36259 0.81821 1.00000
  Rh1 Rh 0.81983 0.27362 0.36601 1.00000
  Rh2 Rh 0.54620 0.18318 0.90998 1.00000
  Rh3 Rh 0.18017 0.72638 0.63399 1.00000
  Rh4 Rh 0.45380 0.81682 0.09002 1.00000
  Rh5 Rh 0.36327 0.45383 0.26937 1.00000
  Rh6 Rh 0.63673 0.54617 0.73063 1.00000
  Rh7 Rh 0.72998 0.91001 0.54828 1.00000
  Rh8 Rh 0.27002 0.08999 0.45172 1.00000
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