Navigation

HEAS Data Platform · Materials Science Database

ReRu2Rh

Alexandria ALEX

Alex-ID: agm004342136 · Space group: C2/m (#12)

Basic Information

Formula
ReRu2Rh
Alex-ID
agm004342136
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
57.02
ų
Cell a
4.7011
Å
Cell b
4.7011
Å
Cell c
4.7431
Å
α angle
80.43
°
β angle
80.43
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReRu2Rh
Re
1.00 · 25.0%
Rh
1.00 · 25.0%
Ru
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-38.2561
eV
Raw total energy
-38.2561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0648
eV
DOS at Fermi level
4.0944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_0_spg8

Decomposition

ReRu3 ReRh2 Ru

Computed at

2023-02-28 23:10:04.974612

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: agm004342136).

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 agm004342136
data_agm004342136
_cell_length_a     4.70112
_cell_length_b     4.70112
_cell_length_c     4.74309
_cell_angle_alpha  80.42968
_cell_angle_beta   80.42968
_cell_angle_gamma  33.53050
_cell_volume       57.02354
_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 0.75000 0.75000 0.75000 1.00000
  Rh1 Rh 0.25000 0.25000 0.25000 1.00000
  Ru1 Ru 0.00324 0.00324 0.99339 1.00000
  Ru2 Ru 0.49676 0.49676 0.50661 1.00000
Get direct link