Navigation

HEAS Data Platform · Materials Science Database

AlZnFe3

Alexandria ALEX

Alex-ID: agm005751706 · Space group: R-3m (#166)

Basic Information

Formula
AlZnFe3
Alex-ID
agm005751706
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
136.76
ų
Cell a
5.0020
Å
Cell b
5.0020
Å
Cell c
6.9408
Å
α angle
68.88
°
β angle
68.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnFe3
Al
2.00 · 20.0%
Zn
2.00 · 20.0%
Fe
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.0141
eV/atom
Corrected total energy
-60.9646
eV
Raw total energy
-60.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.0847
Total magnetisation
12.6864
μB

Additional Information

Prototype ID

ABC3_5318_spg166

Decomposition

Zn13Fe AlFe4 AlFe

Computed at

2023-07-02 18:36:35.181003

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: agm005751706).

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 agm005751706
data_agm005751706
_cell_length_a     5.00202
_cell_length_b     5.00202
_cell_length_c     6.94077
_cell_angle_alpha  68.87918
_cell_angle_beta   68.87919
_cell_angle_gamma  60.00000
_cell_volume       136.75707
_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 0.09699 0.09699 0.70903 1.00000
  Al2 Al 0.90301 0.90301 0.29097 1.00000
  Zn1 Zn 0.33332 0.33332 0.00004 1.00000
  Zn2 Zn 0.66668 0.66668 0.99996 1.00000
  Fe1 Fe 0.11306 0.61428 0.65837 1.00000
  Fe2 Fe 0.61428 0.11306 0.65837 1.00000
  Fe3 Fe 0.38572 0.38572 0.34163 1.00000
  Fe4 Fe 0.38572 0.88694 0.34163 1.00000
  Fe5 Fe 0.88694 0.38572 0.34163 1.00000
  Fe6 Fe 0.61428 0.61428 0.65837 1.00000
Get direct link