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Re4Rh3

Alexandria ALEX

Alex-ID: agm005487592 · Space group: I4/mmm (#139)

Basic Information

Formula
Re4Rh3
Alex-ID
agm005487592
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.15
ų
Cell a
9.9766
Å
Cell b
9.9766
Å
Cell c
9.9766
Å
α angle
161.10
°
β angle
161.10
°
γ angle
26.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Rh3
Re
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4293
eV/atom
Formation energy
0.2580
eV/atom
Corrected total energy
-70.0409
eV
Raw total energy
-70.0409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Re3Rh ReRh

Computed at

2023-03-18 01:44:17.823696

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: agm005487592).

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 agm005487592
data_agm005487592
_cell_length_a     9.97662
_cell_length_b     9.97662
_cell_length_c     9.97662
_cell_angle_alpha  161.09977
_cell_angle_beta   161.09977
_cell_angle_gamma  26.85304
_cell_volume       104.15064
_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 0.14227 0.14227 0.00000 1.00000
  Re2 Re 0.42857 0.42857 0.00000 1.00000
  Re3 Re 0.57143 0.57143 0.00000 1.00000
  Re4 Re 0.85773 0.85773 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.28518 0.28518 0.00000 1.00000
  Rh3 Rh 0.71482 0.71482 0.00000 1.00000
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