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Co2Re

Alexandria ALEX

Alex-ID: agm005509671 · Space group: Pa-3 (#205)

Basic Information

Formula
Co2Re
Alex-ID
agm005509671
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
175.62
ų
Cell a
5.6000
Å
Cell b
5.6000
Å
Cell c
5.6000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Re
Re
4.00 · 33.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
1.1392
eV/atom
Formation energy
1.0991
eV/atom
Corrected total energy
-93.5930
eV
Raw total energy
-93.5930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9985
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

CoRe Co

Computed at

2023-04-01 21:52:23

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: agm005509671).

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 agm005509671
data_agm005509671
_cell_length_a     5.60004
_cell_length_b     5.60004
_cell_length_c     5.60004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.61942
_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 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.50000 1.00000
  Re4 Re 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.11846 0.61846 0.88154 1.00000
  Co2 Co 0.11846 0.88154 0.38154 1.00000
  Co3 Co 0.38154 0.11846 0.88154 1.00000
  Co4 Co 0.38154 0.38154 0.38154 1.00000
  Co5 Co 0.61846 0.61846 0.61846 1.00000
  Co6 Co 0.61846 0.88154 0.11846 1.00000
  Co7 Co 0.88154 0.11846 0.61846 1.00000
  Co8 Co 0.88154 0.38154 0.11846 1.00000
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