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Co3Ni4

Alexandria ALEX

Alex-ID: agm008740901 · Space group: C2/m (#12)

Basic Information

Formula
Co3Ni4
Alex-ID
agm008740901
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.20
ų
Cell a
4.2997
Å
Cell b
4.2997
Å
Cell c
5.5668
Å
α angle
82.61
°
β angle
97.39
°
γ angle
131.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Ni4
Co
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-44.4616
eV
Raw total energy
-44.4616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.8753
Total magnetisation
7.6321
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

CoNi3 Co3Ni

Computed at

2025-06-11 08:13:19

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: agm008740901).

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 agm008740901
data_agm008740901
_cell_length_a     4.29968
_cell_length_b     4.29968
_cell_length_c     5.56677
_cell_angle_alpha  82.60695
_cell_angle_beta   97.39305
_cell_angle_gamma  131.58840
_cell_volume       76.20298
_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 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.28497 0.71503 0.35926 1.00000
  Co3 Co 0.71503 0.28497 0.64074 1.00000
  Ni1 Ni 0.14402 0.85598 0.92746 1.00000
  Ni2 Ni 0.85598 0.14402 0.07254 1.00000
  Ni3 Ni 0.42967 0.57033 0.78302 1.00000
  Ni4 Ni 0.57033 0.42967 0.21698 1.00000
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