Navigation

HEAS Data Platform · Materials Science Database

Nb3Co8Si

Alexandria ALEX

Alex-ID: agm005226433 · Space group: R3m (#160)

Basic Information

Formula
Nb3Co8Si
Alex-ID
agm005226433
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
149.04
ų
Cell a
8.1529
Å
Cell b
8.1529
Å
Cell c
8.1529
Å
α angle
33.75
°
β angle
33.75
°
γ angle
33.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Co8Si
Nb
3.00 · 25.0%
Co
8.00 · 66.7%
Si
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.1365
eV/atom
Corrected total energy
-94.2602
eV
Raw total energy
-94.2602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6252
Total magnetisation
1.8225
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

Nb6Co16Si7 NbCo3 NbCoSi

Computed at

2023-05-06 05:42:03.947218

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: agm005226433).

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 agm005226433
data_agm005226433
_cell_length_a     8.15286
_cell_length_b     8.15286
_cell_length_c     8.15286
_cell_angle_alpha  33.75123
_cell_angle_beta   33.75123
_cell_angle_gamma  33.75123
_cell_volume       149.04495
_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 0.62146 0.62146 0.62146 1.00000
  Nb2 Nb 0.00710 0.00710 0.00710 1.00000
  Nb3 Nb 0.49510 0.49510 0.49510 1.00000
  Co1 Co 0.56269 0.05889 0.56269 1.00000
  Co2 Co 0.06127 0.56240 0.06127 1.00000
  Co3 Co 0.56269 0.56269 0.05889 1.00000
  Co4 Co 0.06127 0.06127 0.56240 1.00000
  Co5 Co 0.81035 0.81035 0.81035 1.00000
  Co6 Co 0.31132 0.31132 0.31132 1.00000
  Co7 Co 0.05889 0.56269 0.56269 1.00000
  Co8 Co 0.56240 0.06127 0.06127 1.00000
  Si1 Si 0.13547 0.13547 0.13547 1.00000
Get direct link