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AlZn7

Alexandria ALEX

Alex-ID: agm007906751 · Space group: Fmmm (#69)

Basic Information

Formula
AlZn7
Alex-ID
agm007906751
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
124.38
ų
Cell a
7.3149
Å
Cell b
6.7953
Å
Cell c
4.6001
Å
α angle
77.22
°
β angle
64.95
°
γ angle
37.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn7
Al
1.00 · 12.5%
Zn
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-12.4987
eV
Raw total energy
-12.4987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_74_spg2

Decomposition

Al3Zn4 Zn

Computed at

2024-05-10 22:49:04.983251

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: agm007906751).

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 agm007906751
data_agm007906751
_cell_length_a     7.31488
_cell_length_b     6.79527
_cell_length_c     4.60008
_cell_angle_alpha  77.22036
_cell_angle_beta   64.95204
_cell_angle_gamma  37.82760
_cell_volume       124.37757
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.62722 0.62722 0.87278 1.00000
  Zn2 Zn 0.74738 0.74738 0.25262 1.00000
  Zn3 Zn 0.87278 0.87278 0.62722 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Zn5 Zn 0.12722 0.12722 0.37278 1.00000
  Zn6 Zn 0.25262 0.25262 0.74738 1.00000
  Zn7 Zn 0.37278 0.37278 0.12722 1.00000
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