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ReRh4

Alexandria ALEX

Alex-ID: agm005544577 · Space group: C2 (#5)

Basic Information

Formula
ReRh4
Alex-ID
agm005544577
Elements
2
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
142.59
ų
Cell a
5.1772
Å
Cell b
4.7401
Å
Cell c
8.4625
Å
α angle
124.05
°
β angle
90.62
°
γ angle
117.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReRh4
Re
2.00 · 20.0%
Rh
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.0601
eV/atom
Corrected total energy
-84.3083
eV
Raw total energy
-84.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
11.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_415_spg12

Decomposition

ReRh8 ReRh2

Computed at

2023-05-29 02:08:47.511742

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: agm005544577).

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 agm005544577
data_agm005544577
_cell_length_a     5.17723
_cell_length_b     4.74014
_cell_length_c     8.46251
_cell_angle_alpha  124.05218
_cell_angle_beta   90.61518
_cell_angle_gamma  117.23577
_cell_volume       142.58702
_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 0.60401 0.19178 0.65446 1.00000
  Re2 Re 0.19615 0.57931 0.24557 1.00000
  Rh1 Rh 0.39946 0.37432 0.44953 1.00000
  Rh2 Rh 0.79049 0.81555 0.35330 1.00000
  Rh3 Rh 0.00392 0.78847 0.05461 1.00000
  Rh4 Rh 0.19925 0.41971 0.75156 1.00000
  Rh5 Rh 0.60144 0.01801 0.14870 1.00000
  Rh6 Rh 0.39982 0.21818 0.95003 1.00000
  Rh7 Rh 0.79583 0.97536 0.84502 1.00000
  Rh8 Rh 0.00961 0.61934 0.54724 1.00000
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