Navigation

HEAS Data Platform · Materials Science Database

Cu4Rh

Alexandria ALEX

Alex-ID: agm005543985 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu4Rh
Alex-ID
agm005543985
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
70.34
ų
Cell a
4.3504
Å
Cell b
4.8245
Å
Cell c
4.3504
Å
α angle
116.80
°
β angle
90.00
°
γ angle
116.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Rh
Cu
4.00 · 80.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5567
eV/atom
Formation energy
0.5567
eV/atom
Corrected total energy
-21.2076
eV
Raw total energy
-21.2076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

Rh Cu

Computed at

2023-05-28 22:58:50.644558

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: agm005543985).

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 agm005543985
data_agm005543985
_cell_length_a     4.35044
_cell_length_b     4.82450
_cell_length_c     4.35044
_cell_angle_alpha  116.80005
_cell_angle_beta   89.99879
_cell_angle_gamma  116.80010
_cell_volume       70.33973
_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
  Cu1 Cu 0.25000 0.50000 0.75000 1.00000
  Cu2 Cu 0.75000 0.50000 0.25000 1.00000
  Cu3 Cu 0.64709 0.29417 0.64709 1.00000
  Cu4 Cu 0.35291 0.70583 0.35291 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link