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Nb2Co9W

Alexandria ALEX

Alex-ID: agm045233223 · Space group: R3m (#160)

Basic Information

Formula
Nb2Co9W
Alex-ID
agm045233223
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
142.91
ų
Cell a
6.9035
Å
Cell b
6.9035
Å
Cell c
6.9035
Å
α angle
43.77
°
β angle
43.77
°
γ angle
43.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Co9W
Nb
2.00 · 16.7%
Co
9.00 · 75.0%
W
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-98.6792
eV
Raw total energy
-98.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3813
Total magnetisation
1.6132
μB

Additional Information

Prototype ID

AB2C9_356_spg160

Decomposition

NbCo6W NbCo3

Computed at

2025-03-18 10:52:11

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: agm045233223).

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 agm045233223
data_agm045233223
_cell_length_a     6.90347
_cell_length_b     6.90347
_cell_length_c     6.90347
_cell_angle_alpha  43.76618
_cell_angle_beta   43.76618
_cell_angle_gamma  43.76618
_cell_volume       142.91049
_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 0.78091 0.78091 0.78091 1.00000
  Nb2 Nb 0.00066 0.00066 0.00066 1.00000
  Co1 Co 0.76277 0.28602 0.28602 1.00000
  Co2 Co 0.28602 0.76277 0.28602 1.00000
  Co3 Co 0.28602 0.28602 0.76277 1.00000
  Co4 Co 0.24116 0.71409 0.71409 1.00000
  Co5 Co 0.71409 0.24116 0.71409 1.00000
  Co6 Co 0.71409 0.71409 0.24116 1.00000
  Co7 Co 0.49671 0.00309 0.49671 1.00000
  Co8 Co 0.49671 0.49671 0.00309 1.00000
  Co9 Co 0.00309 0.49671 0.49671 1.00000
  W1 W 0.21861 0.21861 0.21861 1.00000
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