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Al2Zn11

Alexandria ALEX

Alex-ID: agm008522575 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Al2Zn11
Alex-ID
agm008522575
Elements
2
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
421.14
ų
Cell a
4.0665
Å
Cell b
8.5877
Å
Cell c
12.0594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn11
Al
4.00 · 15.4%
Zn
22.00 · 84.6%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0863
eV/atom
Corrected total energy
-40.8603
eV
Raw total energy
-40.8603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
6.3687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_22_spg55

Decomposition

Al3Zn4 Zn

Computed at

2024-06-24 11:54:25.744493

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: agm008522575).

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 agm008522575
data_agm008522575
_cell_length_a     4.06650
_cell_length_b     8.58773
_cell_length_c     12.05938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.13803
_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 0.00000 0.30174 0.27487 1.00000
  Al2 Al 0.00000 0.69826 0.72513 1.00000
  Al3 Al 0.00000 0.80174 0.22513 1.00000
  Al4 Al 0.00000 0.19826 0.77487 1.00000
  Zn1 Zn 0.50000 0.36725 0.43317 1.00000
  Zn2 Zn 0.50000 0.63275 0.56683 1.00000
  Zn3 Zn 0.50000 0.86725 0.06683 1.00000
  Zn4 Zn 0.50000 0.13275 0.93317 1.00000
  Zn5 Zn 0.50000 0.54367 0.22512 1.00000
  Zn6 Zn 0.50000 0.45633 0.77488 1.00000
  Zn7 Zn 0.50000 0.04367 0.27488 1.00000
  Zn8 Zn 0.50000 0.95633 0.72512 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.16677 0.46912 1.00000
  Zn12 Zn 0.00000 0.83323 0.53088 1.00000
  Zn13 Zn 0.00000 0.66677 0.03088 1.00000
  Zn14 Zn 0.00000 0.33323 0.96912 1.00000
  Zn15 Zn 0.50000 0.27210 0.13139 1.00000
  Zn16 Zn 0.50000 0.72790 0.86861 1.00000
  Zn17 Zn 0.50000 0.77210 0.36861 1.00000
  Zn18 Zn 0.50000 0.22790 0.63139 1.00000
  Zn19 Zn 0.00000 0.57163 0.39072 1.00000
  Zn20 Zn 0.00000 0.42837 0.60928 1.00000
  Zn21 Zn 0.00000 0.07163 0.10928 1.00000
  Zn22 Zn 0.00000 0.92837 0.89072 1.00000
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