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Nb2Co4Ni

Alexandria ALEX

Alex-ID: agm005897877 · Space group: P2_1/c (#14)

Basic Information

Formula
Nb2Co4Ni
Alex-ID
agm005897877
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
182.92
ų
Cell a
8.0395
Å
Cell b
5.2486
Å
Cell c
5.8275
Å
α angle
131.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Co4Ni
Ni
2.00 · 14.3%
Nb
4.00 · 28.6%
Co
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2852
eV/atom
Formation energy
0.1014
eV/atom
Corrected total energy
-107.4172
eV
Raw total energy
-107.4172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
14.5316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2765_spg14

Decomposition

Nb6Co7 Nb4(Co3Ni)3 NbCo3

Computed at

2023-09-12 20:36:05

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: agm005897877).

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 agm005897877
data_agm005897877
_cell_length_a     8.03952
_cell_length_b     5.24861
_cell_length_c     5.82747
_cell_angle_alpha  131.93762
_cell_angle_beta   90.00056
_cell_angle_gamma  89.99891
_cell_volume       182.91685
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.98195 0.65908 0.37210 1.00000
  Nb2 Nb 0.01805 0.34092 0.62790 1.00000
  Nb3 Nb 0.48195 0.84092 0.62791 1.00000
  Nb4 Nb 0.51805 0.15908 0.37209 1.00000
  Co1 Co 0.78090 0.77344 0.14116 1.00000
  Co2 Co 0.74981 0.66850 0.69297 1.00000
  Co3 Co 0.75022 0.16851 0.69298 1.00000
  Co4 Co 0.71910 0.27342 0.14115 1.00000
  Co5 Co 0.28090 0.72658 0.85885 1.00000
  Co6 Co 0.24979 0.83149 0.30702 1.00000
  Co7 Co 0.25019 0.33150 0.30703 1.00000
  Co8 Co 0.21910 0.22656 0.85884 1.00000
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