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HEAS Data Platform · Materials Science Database

Co6NiW2

Alexandria ALEX

Alex-ID: agm005822650 · Space group: Immm (#71)

Basic Information

Formula
Co6NiW2
Alex-ID
agm005822650
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.78
ų
Cell a
2.5899
Å
Cell b
6.8550
Å
Cell c
7.2362
Å
α angle
118.27
°
β angle
100.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6NiW2
Co
6.00 · 66.7%
Ni
1.00 · 11.1%
W
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3246
eV/atom
Formation energy
0.2567
eV/atom
Corrected total energy
-72.1223
eV
Raw total energy
-72.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.7539
Total magnetisation
6.6162
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Ni7W2 Co Co3W

Computed at

2023-07-06 21:43:07.162126

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: agm005822650).

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 agm005822650
data_agm005822650
_cell_length_a     2.58992
_cell_length_b     6.85496
_cell_length_c     7.23615
_cell_angle_alpha  118.27218
_cell_angle_beta   100.30939
_cell_angle_gamma  89.99999
_cell_volume       110.78324
_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 0.32652 0.49792 0.65305 1.00000
  Co2 Co 0.67348 0.50208 0.34695 1.00000
  Co3 Co 0.67348 0.84488 0.34695 1.00000
  Co4 Co 0.50000 0.18649 1.00000 1.00000
  Co5 Co 0.50000 0.81351 0.00000 1.00000
  Co6 Co 0.32652 0.15512 0.65305 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  W1 W 0.14477 0.14477 0.28954 1.00000
  W2 W 0.85523 0.85523 0.71046 1.00000
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