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ZnW5

Alexandria ALEX

Alex-ID: agm005444471 · Space group: Amm2 (#38)

Basic Information

Formula
ZnW5
Alex-ID
agm005444471
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
96.66
ų
Cell a
7.9221
Å
Cell b
7.9221
Å
Cell c
4.6742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnW5
Zn
1.00 · 16.7%
W
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3875
eV/atom
Formation energy
0.3875
eV/atom
Corrected total energy
-63.7193
eV
Raw total energy
-63.7193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.6790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_266_spg38

Decomposition

W Zn

Computed at

2023-03-22 03:11:05.374389

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: agm005444471).

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 agm005444471
data_agm005444471
_cell_length_a     7.92205
_cell_length_b     7.92205
_cell_length_c     4.67423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.76173
_cell_volume       96.65793
_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 0.89294 0.10706 0.50000 1.00000
  W1 W 0.99257 0.00743 0.00000 1.00000
  W2 W 0.65956 0.34044 0.00000 1.00000
  W3 W 0.32912 0.67088 0.00000 1.00000
  W4 W 0.55985 0.44015 0.50000 1.00000
  W5 W 0.23262 0.76738 0.50000 1.00000
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