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Al2Zn3Cu4

Alexandria ALEX

Alex-ID: agm005633992 · Space group: P-3m1 (#164)

Basic Information

Formula
Al2Zn3Cu4
Alex-ID
agm005633992
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
119.54
ų
Cell a
4.2070
Å
Cell b
4.2063
Å
Cell c
7.8011
Å
α angle
90.02
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn3Cu4
Al
2.00 · 22.2%
Zn
3.00 · 33.3%
Cu
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.0877
eV/atom
Corrected total energy
-28.7544
eV
Raw total energy
-28.7544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
0.6598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Zn35Cu17 Al9Cu13 Zn3Cu

Computed at

2023-06-30 19:09:48.890600

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: agm005633992).

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 agm005633992
data_agm005633992
_cell_length_a     4.20699
_cell_length_b     4.20631
_cell_length_c     7.80108
_cell_angle_alpha  90.01920
_cell_angle_beta   90.00132
_cell_angle_gamma  59.99246
_cell_volume       119.54337
_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 0.33337 0.33323 0.78371 1.00000
  Al2 Al 0.66663 0.66677 0.21629 1.00000
  Zn1 Zn 0.33328 0.33344 0.43563 1.00000
  Zn2 Zn 0.00000 0.00000 1.00000 1.00000
  Zn3 Zn 0.66672 0.66656 0.56437 1.00000
  Cu1 Cu 0.66666 0.66665 0.88861 1.00000
  Cu2 Cu 0.99994 0.00012 0.33292 1.00000
  Cu3 Cu 0.00006 0.99988 0.66708 1.00000
  Cu4 Cu 0.33334 0.33335 0.11139 1.00000
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