Navigation

HEAS Data Platform · Materials Science Database

Re(Ir4Rh)2

Alexandria ALEX

Alex-ID: agm045684603 · Space group: C2/m (#12)

Basic Information

Formula
Re(Ir4Rh)2
Alex-ID
agm045684603
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.61
ų
Cell a
7.2461
Å
Cell b
7.2461
Å
Cell c
6.1167
Å
α angle
75.40
°
β angle
75.40
°
γ angle
30.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(Ir4Rh)2
Re
1.00 · 9.1%
Ir
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.0693
eV/atom
Corrected total energy
-98.8010
eV
Raw total energy
-98.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6683
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_6_spg23

Decomposition

ReIr8 Ir4Rh3 ReIr2

Computed at

2024-11-08 18:54:09.546685

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: agm045684603).

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 agm045684603
data_agm045684603
_cell_length_a     7.24609
_cell_length_b     7.24609
_cell_length_c     6.11675
_cell_angle_alpha  75.40472
_cell_angle_beta   75.40472
_cell_angle_gamma  30.98889
_cell_volume       159.60527
_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
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.13350 0.13350 0.82283 1.00000
  Ir2 Ir 0.04352 0.04352 0.26981 1.00000
  Ir3 Ir 0.68122 0.68122 0.08872 1.00000
  Ir4 Ir 0.59095 0.59095 0.55138 1.00000
  Ir5 Ir 0.40905 0.40905 0.44862 1.00000
  Ir6 Ir 0.31878 0.31878 0.91128 1.00000
  Ir7 Ir 0.95648 0.95648 0.73019 1.00000
  Ir8 Ir 0.86650 0.86650 0.17717 1.00000
  Rh1 Rh 0.77528 0.77528 0.63389 1.00000
  Rh2 Rh 0.22472 0.22472 0.36611 1.00000
Get direct link