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HEAS Data Platform · Materials Science Database

Zn2Ni9W

Alexandria ALEX

Alex-ID: agm102013483 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Zn2Ni9W
Alex-ID
agm102013483
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
141.36
ų
Cell a
8.0554
Å
Cell b
8.0554
Å
Cell c
2.5154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ni9W
Zn
2.00 · 16.7%
Ni
9.00 · 75.0%
W
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-67.3959
eV
Raw total energy
-67.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.3568
Total magnetisation
2.9161
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

ZnNi6W ZnNi Ni

Computed at

2025-05-20 10:38:49

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: agm102013483).

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 agm102013483
data_agm102013483
_cell_length_a     8.05545
_cell_length_b     8.05545
_cell_length_c     2.51538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.35583
_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 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.00000 1.00000
  Ni1 Ni 0.17316 0.82684 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.17316 0.34633 0.50000 1.00000
  Ni5 Ni 0.82684 0.17316 0.50000 1.00000
  Ni6 Ni 0.34633 0.17316 0.50000 1.00000
  Ni7 Ni 0.82684 0.65367 0.50000 1.00000
  Ni8 Ni 0.50000 0.00000 0.00000 1.00000
  Ni9 Ni 0.65367 0.82684 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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