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HEAS Data Platform · Materials Science Database

Zn2W

Alexandria ALEX

Alex-ID: agm005504085 · Space group: P-62m (#189)

Basic Information

Formula
Zn2W
Alex-ID
agm005504085
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
140.89
ų
Cell a
7.9056
Å
Cell b
7.9056
Å
Cell c
2.6031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2W
Zn
6.00 · 66.7%
W
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5644
eV/atom
Formation energy
0.5644
eV/atom
Corrected total energy
-41.4492
eV
Raw total energy
-41.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8111
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_269_spg189

Decomposition

W Zn

Computed at

2023-03-19 16:02:25.339024

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: agm005504085).

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 agm005504085
data_agm005504085
_cell_length_a     7.90562
_cell_length_b     7.90562
_cell_length_c     2.60306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.89199
_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 0.29935 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.29935 0.00000 1.00000
  Zn3 Zn 0.70065 0.70065 0.00000 1.00000
  Zn4 Zn 0.62027 0.00000 0.50000 1.00000
  Zn5 Zn 0.00000 0.62027 0.50000 1.00000
  Zn6 Zn 0.37973 0.37973 0.50000 1.00000
  W1 W 0.33333 0.66667 0.00000 1.00000
  W2 W 0.66667 0.33333 0.00000 1.00000
  W3 W 0.00000 0.00000 0.50000 1.00000
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