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HEAS Data Platform · Materials Science Database

Cr2CoNi6

Alexandria ALEX

Alex-ID: agm005674846 · Space group: Fmmm (#69)

Basic Information

Formula
Cr2CoNi6
Alex-ID
agm005674846
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
98.32
ų
Cell a
3.4815
Å
Cell b
5.6362
Å
Cell c
5.5484
Å
α angle
84.44
°
β angle
71.72
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CoNi6
Cr
2.00 · 22.2%
Co
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-60.8940
eV
Raw total energy
-60.8940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
12.0002
Total magnetisation
3.0744
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

CoNi3 Co3Ni CrNi2

Computed at

2023-07-06 22:05:20.509144

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: agm005674846).

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 agm005674846
data_agm005674846
_cell_length_a     3.48146
_cell_length_b     5.63622
_cell_length_c     5.54838
_cell_angle_alpha  84.43947
_cell_angle_beta   71.71543
_cell_angle_gamma  72.01023
_cell_volume       98.32117
_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 0.33195 0.50000 0.83610 1.00000
  Cr2 Cr 0.66805 0.50000 0.16390 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.99789 0.17089 0.83333 1.00000
  Ni2 Ni 0.33123 0.17089 0.16666 1.00000
  Ni3 Ni 0.66877 0.82911 0.83334 1.00000
  Ni4 Ni 0.33482 0.83035 0.50000 1.00000
  Ni5 Ni 0.66518 0.16965 0.50000 1.00000
  Ni6 Ni 0.00211 0.82911 0.16667 1.00000
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