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Al4Zn10W

Alexandria ALEX

Alex-ID: agm005999929 · Space group: I4/m (#87)

Basic Information

Formula
Al4Zn10W
Alex-ID
agm005999929
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
272.24
ų
Cell a
6.5909
Å
Cell b
7.2226
Å
Cell c
7.2226
Å
α angle
77.98
°
β angle
62.85
°
γ angle
62.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Zn10W
Al
4.00 · 26.7%
Zn
10.00 · 66.7%
W
1.00 · 6.7%

Energy & Stability

Energy above hull
0.4013
eV/atom
Formation energy
0.3461
eV/atom
Corrected total energy
-35.5258
eV
Raw total energy
-35.5258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4714
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Al5W Al8W3 Zn

Computed at

2023-08-08 03:52:11.500889

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: agm005999929).

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 agm005999929
data_agm005999929
_cell_length_a     6.59090
_cell_length_b     7.22259
_cell_length_c     7.22259
_cell_angle_alpha  77.98416
_cell_angle_beta   62.85333
_cell_angle_gamma  62.85333
_cell_volume       272.24206
_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
  Al1 Al 0.43275 0.83448 0.30002 1.00000
  Al2 Al 0.73277 0.69998 0.83448 1.00000
  Al3 Al 0.26723 0.30002 0.16552 1.00000
  Al4 Al 0.56725 0.16552 0.69998 1.00000
  Zn1 Zn 0.25000 0.50000 0.50000 1.00000
  Zn2 Zn 0.69321 0.33503 0.89003 1.00000
  Zn3 Zn 0.97176 0.10997 0.33503 1.00000
  Zn4 Zn 0.41676 0.89003 0.66497 1.00000
  Zn5 Zn 0.91827 0.66497 0.10997 1.00000
  Zn6 Zn 0.30679 0.66497 0.10997 1.00000
  Zn7 Zn 0.75000 0.50000 0.50000 1.00000
  Zn8 Zn 0.08173 0.33503 0.89003 1.00000
  Zn9 Zn 0.58324 0.10997 0.33503 1.00000
  Zn10 Zn 0.02824 0.89003 0.66497 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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