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Co2Re3

Alexandria ALEX

Alex-ID: agm005507907 · Space group: Fdd2 (#43)

Basic Information

Formula
Co2Re3
Alex-ID
agm005507907
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
133.07
ų
Cell a
7.8426
Å
Cell b
6.7765
Å
Cell c
5.1028
Å
α angle
81.31
°
β angle
58.66
°
γ angle
40.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Re3
Co
4.00 · 40.0%
Re
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-102.0463
eV
Raw total energy
-102.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
10.6265
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

CoRe3 CoRe

Computed at

2023-03-20 05:15:38.161347

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: agm005507907).

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 agm005507907
data_agm005507907
_cell_length_a     7.84261
_cell_length_b     6.77649
_cell_length_c     5.10284
_cell_angle_alpha  81.30653
_cell_angle_beta   58.66406
_cell_angle_gamma  40.02941
_cell_volume       133.06608
_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 0.54576 0.36274 0.89803 1.00000
  Co2 Co 0.19347 0.89803 0.36274 1.00000
  Co3 Co 0.88726 0.70424 0.05653 1.00000
  Co4 Co 0.35197 0.05653 0.70424 1.00000
  Re1 Re 0.44070 0.34974 0.46311 1.00000
  Re2 Re 0.74646 0.46311 0.34974 1.00000
  Re3 Re 0.90026 0.80930 0.50354 1.00000
  Re4 Re 0.78689 0.50354 0.80930 1.00000
  Re5 Re 0.07362 0.92638 0.92638 1.00000
  Re6 Re 0.32362 0.17638 0.17638 1.00000
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