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CoRe2Ni

Alexandria ALEX

Alex-ID: agm002818618 · Space group: I-42d (#122)

Basic Information

Formula
CoRe2Ni
Alex-ID
agm002818618
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.32
ų
Cell a
6.6120
Å
Cell b
6.6120
Å
Cell c
5.3238
Å
α angle
51.61
°
β angle
51.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoRe2Ni
Re
4.00 · 50.0%
Co
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7816
eV/atom
Formation energy
0.7084
eV/atom
Corrected total energy
-69.9402
eV
Raw total energy
-69.9401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2418
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Co3Ni Re3Ni

Computed at

2023-03-25 01:18:32.201912

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: agm002818618).

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 agm002818618
data_agm002818618
_cell_length_a     6.61199
_cell_length_b     6.61199
_cell_length_c     5.32382
_cell_angle_alpha  51.61208
_cell_angle_beta   51.61208
_cell_angle_gamma  90.00000
_cell_volume       111.32164
_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 0.60641 0.12500 0.25000 1.00000
  Re2 Re 0.14359 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.39359 0.75000 1.00000
  Re4 Re 0.87500 0.85641 0.75000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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