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AlZn3

Alexandria ALEX

Alex-ID: agm010212905 · Space group: R-3m (#166)

Basic Information

Formula
AlZn3
Alex-ID
agm010212905
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.11
ų
Cell a
8.0162
Å
Cell b
8.0162
Å
Cell c
8.0162
Å
α angle
39.56
°
β angle
39.56
°
γ angle
39.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn3
Al
3.00 · 25.0%
Zn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0430
eV/atom
Corrected total energy
-22.2241
eV
Raw total energy
-22.2241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_13_spg166

Decomposition

Al3Zn4 Zn

Computed at

2024-03-03 00:05:40.994150

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: agm010212905).

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 agm010212905
data_agm010212905
_cell_length_a     8.01620
_cell_length_b     8.01620
_cell_length_c     8.01620
_cell_angle_alpha  39.56031
_cell_angle_beta   39.56031
_cell_angle_gamma  39.56031
_cell_volume       188.10766
_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 0.77530 0.77530 0.77530 1.00000
  Al2 Al 0.22470 0.22470 0.22470 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.72159 0.22094 0.72159 1.00000
  Zn2 Zn 0.22094 0.72159 0.72159 1.00000
  Zn3 Zn 0.72159 0.72159 0.22094 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Zn5 Zn 0.00000 0.50000 0.50000 1.00000
  Zn6 Zn 0.50000 0.00000 0.50000 1.00000
  Zn7 Zn 0.27841 0.27841 0.77906 1.00000
  Zn8 Zn 0.77906 0.27841 0.27841 1.00000
  Zn9 Zn 0.27841 0.77906 0.27841 1.00000
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