Navigation

HEAS Data Platform · Materials Science Database

ZnNi6W

Alexandria ALEX

Alex-ID: agm070199396 · Space group: C2/m (#12)

Basic Information

Formula
ZnNi6W
Alex-ID
agm070199396
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.80
ų
Cell a
4.4217
Å
Cell b
4.4217
Å
Cell c
7.2240
Å
α angle
65.81
°
β angle
65.81
°
γ angle
47.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi6W
Zn
1.00 · 12.5%
Ni
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-49.9752
eV
Raw total energy
-49.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
7.3608
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_313_spg2

Decomposition

ZnNi6W

Computed at

2024-07-22 01:18:13.815310

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: agm070199396).

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 agm070199396
data_agm070199396
_cell_length_a     4.42174
_cell_length_b     4.42174
_cell_length_c     7.22399
_cell_angle_alpha  65.81102
_cell_angle_beta   65.81102
_cell_angle_gamma  47.98716
_cell_volume       93.79513
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.75118 0.75118 0.37647 1.00000
  Ni2 Ni 0.49905 0.49905 0.24702 1.00000
  Ni3 Ni 0.75020 0.75020 0.87378 1.00000
  Ni4 Ni 0.50095 0.50095 0.75298 1.00000
  Ni5 Ni 0.24882 0.24882 0.62353 1.00000
  Ni6 Ni 0.24980 0.24980 0.12622 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
Get direct link