Navigation

HEAS Data Platform · Materials Science Database

Sr2IrRh3

Alexandria ALEX

Alex-ID: agm005685136 · Space group: R-3m (#166)

Basic Information

Formula
Sr2IrRh3
Alex-ID
agm005685136
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.76
ų
Cell a
5.5357
Å
Cell b
5.5357
Å
Cell c
5.4359
Å
α angle
90.06
°
β angle
120.53
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2IrRh3
Sr
2.00 · 33.3%
Ir
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2665
eV/atom
Corrected total energy
-35.8931
eV
Raw total energy
-35.8931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.0022
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sr2IrRh3

Computed at

2023-08-25 02:11:36.861050

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: agm005685136).

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 agm005685136
data_agm005685136
_cell_length_a     5.53573
_cell_length_b     5.53573
_cell_length_c     5.43591
_cell_angle_alpha  90.06124
_cell_angle_beta   120.52852
_cell_angle_gamma  120.00941
_cell_volume       116.75822
_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
  Sr1 Sr 0.74884 0.37440 0.12324 1.00000
  Sr2 Sr 0.25116 0.62560 0.87676 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link