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Co2Re

Alexandria ALEX

Alex-ID: agm005436427 · Space group: Cm (#8)

Basic Information

Formula
Co2Re
Alex-ID
agm005436427
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.86
ų
Cell a
4.8773
Å
Cell b
4.8773
Å
Cell c
6.0968
Å
α angle
76.71
°
β angle
76.71
°
γ angle
31.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Re
Co
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
0.0861
eV/atom
Corrected total energy
-52.8747
eV
Raw total energy
-52.8747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.5004
Total magnetisation
3.2085
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

CoRe Co

Computed at

2023-03-20 14:29:51.589788

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: agm005436427).

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 agm005436427
data_agm005436427
_cell_length_a     4.87727
_cell_length_b     4.87727
_cell_length_c     6.09684
_cell_angle_alpha  76.71329
_cell_angle_beta   76.71329
_cell_angle_gamma  31.15102
_cell_volume       72.85686
_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 0.99945 0.99945 0.00235 1.00000
  Co2 Co 0.61015 0.61015 0.27517 1.00000
  Co3 Co 0.32893 0.32893 0.33607 1.00000
  Co4 Co 0.66978 0.66978 0.66496 1.00000
  Re1 Re 0.95116 0.95116 0.60086 1.00000
  Re2 Re 0.27387 0.27387 0.95392 1.00000
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