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CoReN3

Alexandria ALEX

Alex-ID: agm002291129 · Space group: Cc (#9)

Basic Information

Formula
CoReN3
Alex-ID
agm002291129
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
98.35
ų
Cell a
5.4240
Å
Cell b
4.9489
Å
Cell c
4.8419
Å
α angle
60.76
°
β angle
63.45
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoReN3
Re
2.00 · 20.0%
Co
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-86.6884
eV
Raw total energy
-86.6884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
3.9418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6959_spg2

Decomposition

Co3ReN4 Re2N3 N2

Computed at

2023-03-26 10:10:48.197930

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: agm002291129).

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 agm002291129
data_agm002291129
_cell_length_a     5.42404
_cell_length_b     4.94886
_cell_length_c     4.84190
_cell_angle_alpha  60.76285
_cell_angle_beta   63.44926
_cell_angle_gamma  65.81017
_cell_volume       98.35381
_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 0.50125 0.54126 0.48998 1.00000
  Re2 Re 0.00123 0.04055 0.96666 1.00000
  Co1 Co 0.58597 0.79260 0.79834 1.00000
  Co2 Co 0.08600 0.29274 0.32298 1.00000
  N1 N 0.29511 0.89322 0.23290 1.00000
  N2 N 0.32396 0.20837 0.57981 1.00000
  N3 N 0.29351 0.56549 0.91112 1.00000
  N4 N 0.82403 0.70845 0.38826 1.00000
  N5 N 0.79400 0.06492 0.72984 1.00000
  N6 N 0.79495 0.39240 0.08010 1.00000
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