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AlZn2Te4Au

Alexandria ALEX

Alex-ID: agm032167643 · Space group: I-42m (#121)

Basic Information

Formula
AlZn2Te4Au
Alex-ID
agm032167643
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
241.39
ų
Cell a
7.5955
Å
Cell b
7.5955
Å
Cell c
7.5955
Å
α angle
131.40
°
β angle
131.40
°
γ angle
71.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn2Te4Au
Al
1.00 · 12.5%
Zn
2.00 · 25.0%
Te
4.00 · 50.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.3792
eV/atom
Corrected total energy
-25.1794
eV
Raw total energy
-25.1794
eV

Electronic Structure

Indirect band gap
0.6124
eV
Direct band gap
0.6124
eV
DOS at Fermi level
-0.0367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

AlTe2Au ZnTe

Computed at

2025-07-01 15:51:48

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: agm032167643).

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 agm032167643
data_agm032167643
_cell_length_a     7.59552
_cell_length_b     7.59552
_cell_length_c     7.59552
_cell_angle_alpha  131.39929
_cell_angle_beta   131.39929
_cell_angle_gamma  71.17946
_cell_volume       241.38727
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.11642 0.63030 0.00000 1.00000
  Te2 Te 0.88358 0.88358 0.51387 1.00000
  Te3 Te 0.36970 0.36970 0.48613 1.00000
  Te4 Te 0.63030 0.11642 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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