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Zr8W

Alexandria ALEX

Alex-ID: agm005502161 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr8W
Alex-ID
agm005502161
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.13
ų
Cell a
6.9295
Å
Cell b
6.9295
Å
Cell c
6.9295
Å
α angle
96.64
°
β angle
96.64
°
γ angle
140.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8W
Zr
8.00 · 88.9%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
0.1607
eV/atom
Corrected total energy
-79.8919
eV
Raw total energy
-79.8919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

ZrW2 Zr

Computed at

2023-03-19 16:22:49.274874

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: agm005502161).

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 agm005502161
data_agm005502161
_cell_length_a     6.92954
_cell_length_b     6.92954
_cell_length_c     6.92954
_cell_angle_alpha  96.64016
_cell_angle_beta   96.64016
_cell_angle_gamma  140.24028
_cell_volume       200.13190
_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
  Zr1 Zr 0.67575 0.00000 0.67575 1.00000
  Zr2 Zr 0.32425 0.00000 0.32425 1.00000
  Zr3 Zr 0.00000 0.67575 0.67575 1.00000
  Zr4 Zr 0.66223 0.66223 0.32445 1.00000
  Zr5 Zr 0.33777 0.66223 0.00000 1.00000
  Zr6 Zr 0.00000 0.32425 0.32425 1.00000
  Zr7 Zr 0.66223 0.33777 0.00000 1.00000
  Zr8 Zr 0.33777 0.33777 0.67555 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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