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Cr4Co2Re3

Alexandria ALEX

Alex-ID: agm005663102 · Space group: C2/m (#12)

Basic Information

Formula
Cr4Co2Re3
Alex-ID
agm005663102
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.85
ų
Cell a
4.1496
Å
Cell b
4.8068
Å
Cell c
6.7449
Å
α angle
75.91
°
β angle
90.00
°
γ angle
115.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Co2Re3
Cr
4.00 · 44.4%
Co
2.00 · 22.2%
Re
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2935
eV/atom
Formation energy
0.2568
eV/atom
Corrected total energy
-87.7738
eV
Raw total energy
-87.7738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_855_spg12

Decomposition

CoRe Cr Cr7Re6

Computed at

2023-06-26 22:35:53.599280

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: agm005663102).

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 agm005663102
data_agm005663102
_cell_length_a     4.14965
_cell_length_b     4.80679
_cell_length_c     6.74493
_cell_angle_alpha  75.90900
_cell_angle_beta   90.00000
_cell_angle_gamma  115.57195
_cell_volume       116.85494
_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
  Cr1 Cr 0.69882 0.39763 0.08404 1.00000
  Cr2 Cr 0.30118 0.60237 0.91596 1.00000
  Cr3 Cr 0.91456 0.82912 0.65102 1.00000
  Cr4 Cr 0.08544 0.17088 0.34898 1.00000
  Co1 Co 0.76464 0.52928 0.39630 1.00000
  Co2 Co 0.23536 0.47072 0.60370 1.00000
  Re1 Re 0.59191 0.18382 0.75388 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.40809 0.81618 0.24612 1.00000
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