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Al12Zn2Ga5

Alexandria ALEX

Alex-ID: agm003370545 · Space group: C2/m (#12)

Basic Information

Formula
Al12Zn2Ga5
Alex-ID
agm003370545
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.38
ų
Cell a
7.2306
Å
Cell b
7.9594
Å
Cell c
8.2259
Å
α angle
119.94
°
β angle
90.00
°
γ angle
117.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al12Zn2Ga5
Al
12.00 · 63.2%
Zn
2.00 · 10.5%
Ga
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
0.1153
eV/atom
Corrected total energy
-60.4584
eV
Raw total energy
-60.4584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_40_spg12

Decomposition

Al6Zn Al3Zn4 AlGa4

Computed at

2022-02-06 10:46:27.593050

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: agm003370545).

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 agm003370545
data_agm003370545
_cell_length_a     7.23064
_cell_length_b     7.95941
_cell_length_c     8.22592
_cell_angle_alpha  119.93582
_cell_angle_beta   90.00000
_cell_angle_gamma  117.01473
_cell_volume       349.38375
_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 0.88369 0.76738 0.11333 1.00000
  Al2 Al 0.07752 0.55830 0.85736 1.00000
  Al3 Al 0.48078 0.55830 0.85736 1.00000
  Al4 Al 0.20575 0.80424 0.51184 1.00000
  Al5 Al 0.59849 0.80424 0.51184 1.00000
  Al6 Al 0.42488 0.84977 0.80665 1.00000
  Al7 Al 0.57512 0.15023 0.19335 1.00000
  Al8 Al 0.79425 0.19576 0.48816 1.00000
  Al9 Al 0.40151 0.19576 0.48816 1.00000
  Al10 Al 0.92248 0.44170 0.14264 1.00000
  Al11 Al 0.51922 0.44170 0.14264 1.00000
  Al12 Al 0.11631 0.23262 0.88667 1.00000
  Zn1 Zn 0.81876 1.00000 1.00000 1.00000
  Zn2 Zn 0.18124 0.00000 0.00000 1.00000
  Ga1 Ga 0.19738 0.39475 0.43895 1.00000
  Ga2 Ga 0.37664 0.75327 0.20956 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.62336 0.24673 0.79044 1.00000
  Ga5 Ga 0.80262 0.60525 0.56105 1.00000
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