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CoRe2

Alexandria ALEX

Alex-ID: agm003196897 · Space group: C2/m (#12)

Basic Information

Formula
CoRe2
Alex-ID
agm003196897
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.07
ų
Cell a
5.0917
Å
Cell b
5.0917
Å
Cell c
10.2596
Å
α angle
140.71
°
β angle
140.71
°
γ angle
30.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoRe2
Co
2.00 · 33.3%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-63.7953
eV
Raw total energy
-63.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
6.2496
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

CoRe3 CoRe

Computed at

2021-12-03 00:27:30.409560

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: agm003196897).

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 agm003196897
data_agm003196897
_cell_length_a     5.09165
_cell_length_b     5.09165
_cell_length_c     10.25961
_cell_angle_alpha  140.70717
_cell_angle_beta   140.70717
_cell_angle_gamma  30.72653
_cell_volume       81.06676
_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
  Co1 Co 0.10763 0.10763 0.71835 1.00000
  Co2 Co 0.67015 0.67015 0.33720 1.00000
  Re1 Re 0.99738 0.99738 0.00142 1.00000
  Re2 Re 0.34076 0.34076 0.66406 1.00000
  Re3 Re 0.43702 0.43702 0.39150 1.00000
  Re4 Re 0.78040 0.78040 0.05413 1.00000
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