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Al8Zn6Co

Alexandria ALEX

Alex-ID: agm072870474 · Space group: R-3 (#148)

Basic Information

Formula
Al8Zn6Co
Alex-ID
agm072870474
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
249.50
ų
Cell a
6.3170
Å
Cell b
6.3170
Å
Cell c
6.3170
Å
α angle
85.14
°
β angle
85.14
°
γ angle
85.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8Zn6Co
Al
8.00 · 53.3%
Zn
6.00 · 40.0%
Co
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.0425
eV/atom
Corrected total energy
-45.3957
eV
Raw total energy
-45.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Al9Co2 Al3Zn4 Zn

Computed at

2024-10-05 04:17:44.608484

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: agm072870474).

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 agm072870474
data_agm072870474
_cell_length_a     6.31699
_cell_length_b     6.31699
_cell_length_c     6.31699
_cell_angle_alpha  85.13823
_cell_angle_beta   85.13823
_cell_angle_gamma  85.13823
_cell_volume       249.50023
_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 0.79820 0.79820 0.79820 1.00000
  Al2 Al 0.20180 0.20180 0.20180 1.00000
  Al3 Al 0.12498 0.63352 0.06601 1.00000
  Al4 Al 0.63352 0.06601 0.12498 1.00000
  Al5 Al 0.06601 0.12498 0.63352 1.00000
  Al6 Al 0.87502 0.36648 0.93399 1.00000
  Al7 Al 0.36648 0.93399 0.87502 1.00000
  Al8 Al 0.93399 0.87502 0.36648 1.00000
  Zn1 Zn 0.80235 0.47141 0.49708 1.00000
  Zn2 Zn 0.47141 0.49708 0.80235 1.00000
  Zn3 Zn 0.49708 0.80235 0.47141 1.00000
  Zn4 Zn 0.19765 0.52859 0.50292 1.00000
  Zn5 Zn 0.52859 0.50292 0.19765 1.00000
  Zn6 Zn 0.50292 0.19765 0.52859 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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