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ReRh4

Alexandria ALEX

Alex-ID: agm005408739 · Space group: I4/mmm (#139)

Basic Information

Formula
ReRh4
Alex-ID
agm005408739
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.63
ų
Cell a
6.8744
Å
Cell b
6.8744
Å
Cell c
6.8744
Å
α angle
150.49
°
β angle
150.49
°
γ angle
42.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReRh4
Re
1.00 · 20.0%
Rh
4.00 · 80.0%

Energy & Stability

Energy above hull
0.7423
eV/atom
Formation energy
0.6253
eV/atom
Corrected total energy
-38.7274
eV
Raw total energy
-38.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.4263
Total magnetisation
1.0877
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

ReRh8 ReRh2

Computed at

2023-03-17 20:13:06.530421

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: agm005408739).

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 agm005408739
data_agm005408739
_cell_length_a     6.87437
_cell_length_b     6.87437
_cell_length_c     6.87437
_cell_angle_alpha  150.49058
_cell_angle_beta   150.49058
_cell_angle_gamma  42.22176
_cell_volume       78.62889
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.40247 0.40247 0.00000 1.00000
  Rh3 Rh 0.59753 0.59753 0.00000 1.00000
  Rh4 Rh 0.25000 0.75000 0.50000 1.00000
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