Navigation

HEAS Data Platform · Materials Science Database

AlZn(FeCo2)2

Alexandria ALEX

Alex-ID: agm037516082 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AlZn(FeCo2)2
Alex-ID
agm037516082
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.10
ų
Cell a
6.9734
Å
Cell b
6.9734
Å
Cell c
6.9734
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn(FeCo2)2
Al
1.00 · 12.5%
Zn
1.00 · 12.5%
Fe
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.1928
eV/atom
Corrected total energy
-51.9870
eV
Raw total energy
-51.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5864
Total magnetisation
9.2398
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

ZnFe3Co4 AlFeCo2 Zn11Co2 Co

Computed at

2025-02-22 15:46:00

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: agm037516082).

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 agm037516082
data_agm037516082
_cell_length_a     6.97340
_cell_length_b     6.97340
_cell_length_c     6.97340
_cell_angle_alpha  33.51933
_cell_angle_beta   33.51933
_cell_angle_gamma  33.51933
_cell_volume       92.10248
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.25080 0.25080 0.25080 1.00000
  Fe2 Fe 0.74920 0.74920 0.74920 1.00000
  Co1 Co 0.62372 0.62372 0.62372 1.00000
  Co2 Co 0.12601 0.12601 0.12601 1.00000
  Co3 Co 0.87399 0.87399 0.87399 1.00000
  Co4 Co 0.37628 0.37628 0.37628 1.00000
Get direct link