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Al6ZnOs

Alexandria ALEX

Alex-ID: agm003775673 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Al6ZnOs
Alex-ID
agm003775673
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.22
ų
Cell a
7.7125
Å
Cell b
6.4891
Å
Cell c
5.0484
Å
α angle
50.01
°
β angle
60.84
°
γ angle
40.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6ZnOs
Al
6.00 · 75.0%
Zn
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-35.5730
eV
Raw total energy
-35.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
2.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

Al6Zn Al3Zn4 Al15Os4

Computed at

2022-04-19 21:23:18.584783

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: agm003775673).

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 agm003775673
data_agm003775673
_cell_length_a     7.71251
_cell_length_b     6.48913
_cell_length_c     5.04839
_cell_angle_alpha  50.00703
_cell_angle_beta   60.83962
_cell_angle_gamma  40.69894
_cell_volume       126.22282
_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 0.71554 0.77141 0.37741 1.00000
  Al2 Al 0.71554 0.14882 0.62259 1.00000
  Al3 Al 0.28446 0.85118 0.37741 1.00000
  Al4 Al 0.28446 0.22859 0.62259 1.00000
  Al5 Al 0.79076 0.56048 0.00000 1.00000
  Al6 Al 0.20924 0.43952 1.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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