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HEAS Data Platform · Materials Science Database

NbCoNi3

Alexandria ALEX

Alex-ID: agm005847331 · Space group: R3m (#160)

Basic Information

Formula
NbCoNi3
Alex-ID
agm005847331
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
70.99
ų
Cell a
4.6367
Å
Cell b
4.6367
Å
Cell c
4.6586
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCoNi3
Nb
1.00 · 20.0%
Co
1.00 · 20.0%
Ni
3.00 · 60.0%

Energy & Stability

Energy above hull
0.4275
eV/atom
Formation energy
0.1906
eV/atom
Corrected total energy
-33.5923
eV
Raw total energy
-33.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.7970
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABC3_2110_spg160

Decomposition

Co NbNi3

Computed at

2023-07-03 10:32:59.876540

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: agm005847331).

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 agm005847331
data_agm005847331
_cell_length_a     4.63670
_cell_length_b     4.63670
_cell_length_c     4.65858
_cell_angle_alpha  60.15525
_cell_angle_beta   60.15526
_cell_angle_gamma  60.00000
_cell_volume       70.98593
_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
  Nb1 Nb 0.17271 0.17271 0.48186 1.00000
  Co1 Co 0.80001 0.80001 0.59996 1.00000
  Ni1 Ni 0.30244 0.79991 0.09773 1.00000
  Ni2 Ni 0.79991 0.30244 0.09773 1.00000
  Ni3 Ni 0.79991 0.79991 0.09773 1.00000
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