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CoRe2Au

Alexandria ALEX

Alex-ID: agm002818751 · Space group: I-42d (#122)

Basic Information

Formula
CoRe2Au
Alex-ID
agm002818751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
126.67
ų
Cell a
7.1216
Å
Cell b
7.1216
Å
Cell c
5.6210
Å
α angle
50.69
°
β angle
50.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoRe2Au
Re
4.00 · 50.0%
Au
2.00 · 25.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8867
eV/atom
Formation energy
0.8423
eV/atom
Corrected total energy
-63.8567
eV
Raw total energy
-63.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6461
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

CoRe3 CoRe Au

Computed at

2023-03-25 01:19:48.846311

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: agm002818751).

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 agm002818751
data_agm002818751
_cell_length_a     7.12164
_cell_length_b     7.12164
_cell_length_c     5.62104
_cell_angle_alpha  50.69267
_cell_angle_beta   50.69267
_cell_angle_gamma  90.00000
_cell_volume       126.66524
_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 0.56387 0.12500 0.25000 1.00000
  Re2 Re 0.18613 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.43613 0.75000 1.00000
  Re4 Re 0.87500 0.81387 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
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