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Al8Zn4As

Alexandria ALEX

Alex-ID: agm097498043 · Space group: Amm2 (#38)

Basic Information

Formula
Al8Zn4As
Alex-ID
agm097498043
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
236.91
ų
Cell a
8.5833
Å
Cell b
8.5833
Å
Cell c
3.9312
Å
α angle
89.99
°
β angle
90.01
°
γ angle
125.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8Zn4As
Al
8.00 · 61.5%
Zn
4.00 · 30.8%
As
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
0.0867
eV/atom
Corrected total energy
-38.5997
eV
Raw total energy
-38.5997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1768_spg1

Decomposition

Al6Zn Al3Zn4 AlAs

Computed at

2025-06-02 08:26:21

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: agm097498043).

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 agm097498043
data_agm097498043
_cell_length_a     8.58332
_cell_length_b     8.58332
_cell_length_c     3.93116
_cell_angle_alpha  89.98833
_cell_angle_beta   90.01167
_cell_angle_gamma  125.11419
_cell_volume       236.91280
_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 0.23507 0.76493 0.61321 1.00000
  Al2 Al 0.11733 0.37285 0.61281 1.00000
  Al3 Al 0.60981 0.39019 0.11315 1.00000
  Al4 Al 0.62715 0.88267 0.61281 1.00000
  Al5 Al 0.35721 0.14584 0.61304 1.00000
  Al6 Al 0.37185 0.62815 0.11290 1.00000
  Al7 Al 0.85416 0.64279 0.61304 1.00000
  Al8 Al 0.74661 0.25339 0.61335 1.00000
  Zn1 Zn 0.10068 0.89932 0.11284 1.00000
  Zn2 Zn 0.98927 0.50766 0.11327 1.00000
  Zn3 Zn 0.48861 0.51139 0.61320 1.00000
  Zn4 Zn 0.49234 0.01073 0.11327 1.00000
  As1 As 0.98750 0.01251 0.61238 1.00000
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