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Zr3(AlZn2)2

Alexandria ALEX

Alex-ID: agm003339752 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(AlZn2)2
Alex-ID
agm003339752
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.96
ų
Cell a
4.3461
Å
Cell b
5.4212
Å
Cell c
8.1967
Å
α angle
113.72
°
β angle
90.00
°
γ angle
113.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(AlZn2)2
Zr
3.00 · 33.3%
Al
2.00 · 22.2%
Zn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3903
eV/atom
Corrected total energy
-41.7607
eV
Raw total energy
-41.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
4.5935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

ZrAlZn ZrZn2

Computed at

2022-01-26 23:34:54.041172

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: agm003339752).

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 agm003339752
data_agm003339752
_cell_length_a     4.34610
_cell_length_b     5.42119
_cell_length_c     8.19669
_cell_angle_alpha  113.72016
_cell_angle_beta   90.00000
_cell_angle_gamma  113.63094
_cell_volume       158.96022
_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
  Zr1 Zr 0.66605 0.33210 0.66781 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.33395 0.66790 0.33219 1.00000
  Al1 Al 0.61113 0.22226 0.27716 1.00000
  Al2 Al 0.38887 0.77774 0.72284 1.00000
  Zn1 Zn 0.71918 0.43837 0.05060 1.00000
  Zn2 Zn 0.28082 0.56163 0.94940 1.00000
  Zn3 Zn 0.94189 0.88377 0.60682 1.00000
  Zn4 Zn 0.05811 0.11623 0.39318 1.00000
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