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Nb7Co6

Alexandria ALEX

Alex-ID: agm005290977 · Space group: R-3m (#166)

Basic Information

Formula
Nb7Co6
Alex-ID
agm005290977
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.82
ų
Cell a
9.2059
Å
Cell b
9.2059
Å
Cell c
9.2059
Å
α angle
31.39
°
β angle
31.39
°
γ angle
31.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb7Co6
Nb
7.00 · 53.8%
Co
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-115.6366
eV
Raw total energy
-115.6366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7_0_spg166

Decomposition

Nb7Co6

Computed at

2023-05-06 12:55:38.048143

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: agm005290977).

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 agm005290977
data_agm005290977
_cell_length_a     9.20588
_cell_length_b     9.20588
_cell_length_c     9.20588
_cell_angle_alpha  31.38500
_cell_angle_beta   31.38500
_cell_angle_gamma  31.38500
_cell_volume       187.82477
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.83374 0.83374 0.83374 1.00000
  Nb3 Nb 0.16626 0.16626 0.16626 1.00000
  Nb4 Nb 0.65353 0.65353 0.65353 1.00000
  Nb5 Nb 0.34647 0.34647 0.34647 1.00000
  Nb6 Nb 0.54988 0.54988 0.54988 1.00000
  Nb7 Nb 0.45012 0.45012 0.45012 1.00000
  Co1 Co 0.42011 0.90770 0.90770 1.00000
  Co2 Co 0.90770 0.42011 0.90770 1.00000
  Co3 Co 0.90770 0.90770 0.42011 1.00000
  Co4 Co 0.57989 0.09230 0.09230 1.00000
  Co5 Co 0.09230 0.57989 0.09230 1.00000
  Co6 Co 0.09230 0.09230 0.57989 1.00000
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