Navigation

HEAS Data Platform · Materials Science Database

Co2Ni5

Alexandria ALEX

Alex-ID: agm007807639 · Space group: I4/mmm (#139)

Basic Information

Formula
Co2Ni5
Alex-ID
agm007807639
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
76.17
ų
Cell a
12.4989
Å
Cell b
12.4989
Å
Cell c
12.4989
Å
α angle
168.61
°
β angle
168.61
°
γ angle
16.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni5
Co
2.00 · 28.6%
Ni
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-43.1388
eV
Raw total energy
-43.1388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.0868
Total magnetisation
6.4890
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

CoNi3 Co3Ni

Computed at

2024-05-27 20:54:52.670854

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: agm007807639).

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 agm007807639
data_agm007807639
_cell_length_a     12.49895
_cell_length_b     12.49895
_cell_length_c     12.49895
_cell_angle_alpha  168.60824
_cell_angle_beta   168.60824
_cell_angle_gamma  16.13714
_cell_volume       76.17370
_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 0.28529 0.28529 0.00000 1.00000
  Co2 Co 0.71471 0.71471 0.00000 1.00000
  Ni1 Ni 0.14337 0.14337 0.00000 1.00000
  Ni2 Ni 0.57127 0.57127 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.42873 0.42873 0.00000 1.00000
  Ni5 Ni 0.85663 0.85663 0.00000 1.00000
Get direct link