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Co5(NiW)2

Alexandria ALEX

Alex-ID: agm009080122 · Space group: C2/m (#12)

Basic Information

Formula
Co5(NiW)2
Alex-ID
agm009080122
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.81
ų
Cell a
5.7150
Å
Cell b
5.7150
Å
Cell c
5.7961
Å
α angle
72.40
°
β angle
72.40
°
γ angle
36.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5(NiW)2
Co
5.00 · 55.6%
Ni
2.00 · 22.2%
W
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-72.6876
eV
Raw total energy
-72.6876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
11.3030
Total magnetisation
1.8387
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Ni7W2 Co Co3W

Computed at

2024-07-08 14:09:25.620672

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: agm009080122).

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 agm009080122
data_agm009080122
_cell_length_a     5.71495
_cell_length_b     5.71495
_cell_length_c     5.79612
_cell_angle_alpha  72.39929
_cell_angle_beta   72.39929
_cell_angle_gamma  36.12591
_cell_volume       105.81141
_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
  Co1 Co 0.22133 0.22133 0.66705 1.00000
  Co2 Co 0.77867 0.77867 0.33295 1.00000
  Co3 Co 0.10942 0.10942 0.33282 1.00000
  Co4 Co 0.89058 0.89058 0.66718 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33021 0.33021 0.00006 1.00000
  Ni2 Ni 0.66979 0.66979 0.99994 1.00000
  W1 W 0.43802 0.43802 0.32585 1.00000
  W2 W 0.56198 0.56198 0.67415 1.00000
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