Navigation

HEAS Data Platform · Materials Science Database

Cu4Re3

Alexandria ALEX

Alex-ID: agm005488357 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu4Re3
Alex-ID
agm005488357
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.54
ų
Cell a
13.1223
Å
Cell b
13.1223
Å
Cell c
13.1223
Å
α angle
168.26
°
β angle
168.26
°
γ angle
16.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Re3
Cu
4.00 · 57.1%
Re
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3165
eV/atom
Formation energy
0.3165
eV/atom
Corrected total energy
-51.7686
eV
Raw total energy
-51.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_126_spg139

Decomposition

Re Cu

Computed at

2023-03-19 12:20:07.011826

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: agm005488357).

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 agm005488357
data_agm005488357
_cell_length_a     13.12230
_cell_length_b     13.12230
_cell_length_c     13.12230
_cell_angle_alpha  168.25998
_cell_angle_beta   168.25998
_cell_angle_gamma  16.63220
_cell_volume       93.54310
_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 0.86123 0.86123 0.00000 1.00000
  Cu2 Cu 0.57279 0.57279 0.00000 1.00000
  Cu3 Cu 0.42721 0.42721 0.00000 1.00000
  Cu4 Cu 0.13877 0.13877 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.71157 0.71157 0.00000 1.00000
  Re3 Re 0.28842 0.28842 0.00000 1.00000
Get direct link