Navigation

HEAS Data Platform · Materials Science Database

Cr2IrRh6

Alexandria ALEX

Alex-ID: agm005675845 · Space group: C2/m (#12)

Basic Information

Formula
Cr2IrRh6
Alex-ID
agm005675845
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.29
ų
Cell a
3.7745
Å
Cell b
6.0536
Å
Cell c
6.0328
Å
α angle
107.37
°
β angle
108.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2IrRh6
Cr
2.00 · 22.2%
Ir
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-73.0380
eV
Raw total energy
-73.0380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
10.1736
Total magnetisation
1.9923
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Cr2IrRh5 CrRh5 CrIrRh4

Computed at

2023-07-06 22:16:05.986602

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: agm005675845).

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 agm005675845
data_agm005675845
_cell_length_a     3.77454
_cell_length_b     6.05360
_cell_length_c     6.03283
_cell_angle_alpha  107.36718
_cell_angle_beta   108.23003
_cell_angle_gamma  90.00000
_cell_volume       124.29498
_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
  Cr1 Cr 0.94376 0.17225 0.88753 1.00000
  Cr2 Cr 0.05624 0.82775 0.11247 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.39337 0.83828 0.78675 1.00000
  Rh2 Rh 0.60663 0.16172 0.21325 1.00000
  Rh3 Rh 0.71757 0.83518 0.43514 1.00000
  Rh4 Rh 0.16325 0.50236 0.32651 1.00000
  Rh5 Rh 0.28243 0.16482 0.56486 1.00000
  Rh6 Rh 0.83675 0.49764 0.67349 1.00000
Get direct link