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CoNi4W

Alexandria ALEX

Alex-ID: agm005752638 · Space group: C2/m (#12)

Basic Information

Formula
CoNi4W
Alex-ID
agm005752638
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.90
ų
Cell a
4.4251
Å
Cell b
4.4264
Å
Cell c
4.3911
Å
α angle
59.73
°
β angle
80.17
°
γ angle
70.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi4W
Co
1.00 · 16.7%
Ni
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-43.4002
eV
Raw total energy
-43.4002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.9963
Total magnetisation
2.4095
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

Ni4W Co3Ni Ni7W2

Computed at

2023-07-28 01:37:16.661251

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: agm005752638).

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 agm005752638
data_agm005752638
_cell_length_a     4.42512
_cell_length_b     4.42637
_cell_length_c     4.39108
_cell_angle_alpha  59.73372
_cell_angle_beta   80.17308
_cell_angle_gamma  70.20701
_cell_volume       69.89674
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 1.00000 0.33158 0.33684 1.00000
  Ni2 Ni 0.50000 0.16515 0.66970 1.00000
  Ni3 Ni 0.00000 0.66842 0.66316 1.00000
  Ni4 Ni 0.50000 0.83485 0.33030 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
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