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CoNi3

Alexandria ALEX

Alex-ID: agm005542268 · Space group: P4/nmm (#129)

Basic Information

Formula
CoNi3
Alex-ID
agm005542268
Elements
2
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
86.90
ų
Cell a
2.4758
Å
Cell b
2.4758
Å
Cell c
14.1777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi3
Co
2.00 · 25.0%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-48.9188
eV
Raw total energy
-48.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.6280
Total magnetisation
6.8886
μB

Additional Information

Prototype ID

AB3_91_spg129

Decomposition

CoNi3

Computed at

2023-05-28 16:33:01.967067

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: agm005542268).

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 agm005542268
data_agm005542268
_cell_length_a     2.47576
_cell_length_b     2.47576
_cell_length_c     14.17772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.90050
_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 0.50000 0.00000 0.43803 1.00000
  Co2 Co 0.00000 0.50000 0.56197 1.00000
  Ni1 Ni 0.50000 0.00000 0.68675 1.00000
  Ni2 Ni 0.00000 0.50000 0.81304 1.00000
  Ni3 Ni 0.50000 0.00000 0.93768 1.00000
  Ni4 Ni 0.00000 0.50000 0.06232 1.00000
  Ni5 Ni 0.50000 0.00000 0.18696 1.00000
  Ni6 Ni 0.00000 0.50000 0.31325 1.00000
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