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CuRe

Alexandria ALEX

Alex-ID: agm004445508 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CuRe
Alex-ID
agm004445508
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
465.70
ų
Cell a
6.7990
Å
Cell b
7.3407
Å
Cell c
9.3311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRe
Cu
16.00 · 50.0%
Re
16.00 · 50.0%

Energy & Stability

Energy above hull
0.9239
eV/atom
Formation energy
0.9239
eV/atom
Corrected total energy
-236.1644
eV
Raw total energy
-236.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

Re Cu

Computed at

2022-05-30 03:42:47.331813

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: agm004445508).

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 agm004445508
data_agm004445508
_cell_length_a     6.79898
_cell_length_b     7.34068
_cell_length_c     9.33105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.70474
_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 0.16592 0.00000 0.00000 1.00000
  Cu2 Cu 0.83408 0.00000 0.00000 1.00000
  Cu3 Cu 0.08408 0.75000 0.25000 1.00000
  Cu4 Cu 0.41592 0.75000 0.25000 1.00000
  Cu5 Cu 0.16592 0.50000 0.50000 1.00000
  Cu6 Cu 0.83408 0.50000 0.50000 1.00000
  Cu7 Cu 0.08408 0.25000 0.75000 1.00000
  Cu8 Cu 0.41592 0.25000 0.75000 1.00000
  Cu9 Cu 0.66592 0.00000 0.50000 1.00000
  Cu10 Cu 0.33408 0.00000 0.50000 1.00000
  Cu11 Cu 0.58408 0.75000 0.75000 1.00000
  Cu12 Cu 0.91592 0.75000 0.75000 1.00000
  Cu13 Cu 0.66592 0.50000 0.00000 1.00000
  Cu14 Cu 0.33408 0.50000 0.00000 1.00000
  Cu15 Cu 0.58408 0.25000 0.25000 1.00000
  Cu16 Cu 0.91592 0.25000 0.25000 1.00000
  Re1 Re 0.00000 0.66440 0.00000 1.00000
  Re2 Re 0.00000 0.33560 0.00000 1.00000
  Re3 Re 0.25000 0.08560 0.25000 1.00000
  Re4 Re 0.25000 0.41440 0.25000 1.00000
  Re5 Re 0.00000 0.16440 0.50000 1.00000
  Re6 Re 0.00000 0.83560 0.50000 1.00000
  Re7 Re 0.25000 0.58560 0.75000 1.00000
  Re8 Re 0.25000 0.91440 0.75000 1.00000
  Re9 Re 0.50000 0.66440 0.50000 1.00000
  Re10 Re 0.50000 0.33560 0.50000 1.00000
  Re11 Re 0.75000 0.08560 0.75000 1.00000
  Re12 Re 0.75000 0.41440 0.75000 1.00000
  Re13 Re 0.50000 0.16440 0.00000 1.00000
  Re14 Re 0.50000 0.83560 0.00000 1.00000
  Re15 Re 0.75000 0.58560 0.25000 1.00000
  Re16 Re 0.75000 0.91440 0.25000 1.00000
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