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HEAS Data Platform · Materials Science Database

Nb2CoNi

Alexandria ALEX

Alex-ID: agm002818613 · Space group: I-42d (#122)

Basic Information

Formula
Nb2CoNi
Alex-ID
agm002818613
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
122.22
ų
Cell a
6.7840
Å
Cell b
6.7840
Å
Cell c
5.4830
Å
α angle
51.78
°
β angle
51.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CoNi
Ni
2.00 · 25.0%
Nb
4.00 · 50.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4894
eV/atom
Formation energy
0.2727
eV/atom
Corrected total energy
-63.9131
eV
Raw total energy
-63.9131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Nb2Co Nb7Co6 NbNi3

Computed at

2016-12-31 01:02:33

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: agm002818613).

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 agm002818613
data_agm002818613
_cell_length_a     6.78401
_cell_length_b     6.78401
_cell_length_c     5.48300
_cell_angle_alpha  51.78307
_cell_angle_beta   51.78307
_cell_angle_gamma  90.00000
_cell_volume       122.21508
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.61298 0.12500 0.25000 1.00000
  Nb2 Nb 0.13702 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.38702 0.75000 1.00000
  Nb4 Nb 0.87500 0.86298 0.75000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
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