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Cu2Re

Alexandria ALEX

Alex-ID: agm005444352 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Re
Alex-ID
agm005444352
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.40
ų
Cell a
5.1187
Å
Cell b
5.1187
Å
Cell c
6.3964
Å
α angle
75.60
°
β angle
75.60
°
γ angle
29.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Re
Cu
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3530
eV/atom
Formation energy
0.3530
eV/atom
Corrected total energy
-39.4178
eV
Raw total energy
-39.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
3.1473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Re Cu

Computed at

2023-03-20 17:09:01.293424

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: agm005444352).

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 agm005444352
data_agm005444352
_cell_length_a     5.11870
_cell_length_b     5.11870
_cell_length_c     6.39638
_cell_angle_alpha  75.60085
_cell_angle_beta   75.60085
_cell_angle_gamma  29.35465
_cell_volume       79.39506
_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 0.02361 0.02361 0.69418 1.00000
  Cu2 Cu 0.63488 0.63488 0.97520 1.00000
  Cu3 Cu 0.36512 0.36512 0.02480 1.00000
  Cu4 Cu 0.97639 0.97639 0.30582 1.00000
  Re1 Re 0.70138 0.70138 0.35455 1.00000
  Re2 Re 0.29862 0.29862 0.64545 1.00000
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