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Zr3Al3FeAu2

Alexandria ALEX

Alex-ID: agm034159224 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Zr3Al3FeAu2
Alex-ID
agm034159224
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
322.68
ų
Cell a
7.2779
Å
Cell b
7.2779
Å
Cell c
7.0345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Al3FeAu2
Zr
6.00 · 33.3%
Al
6.00 · 33.3%
Fe
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5817
eV/atom
Corrected total energy
-114.2673
eV
Raw total energy
-114.2673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
7.8238
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB2C3D3_19_spg174

Decomposition

Zr3Al3FeAu2

Computed at

2024-10-26 08:40:36.170125

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: agm034159224).

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 agm034159224
data_agm034159224
_cell_length_a     7.27793
_cell_length_b     7.27793
_cell_length_c     7.03447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       322.68396
_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 0.42508 0.38063 0.00000 1.00000
  Zr2 Zr 0.95554 0.57492 0.00000 1.00000
  Zr3 Zr 0.61937 0.04446 0.00000 1.00000
  Zr4 Zr 0.97660 0.58596 0.50000 1.00000
  Zr5 Zr 0.41404 0.39064 0.50000 1.00000
  Zr6 Zr 0.60936 0.02340 0.50000 1.00000
  Al1 Al 0.27072 0.99772 0.74882 1.00000
  Al2 Al 0.72700 0.72928 0.74882 1.00000
  Al3 Al 0.00228 0.27300 0.74882 1.00000
  Al4 Al 0.27072 0.99772 0.25118 1.00000
  Al5 Al 0.72700 0.72928 0.25118 1.00000
  Al6 Al 0.00228 0.27300 0.25118 1.00000
  Fe1 Fe 0.66667 0.33333 0.26657 1.00000
  Fe2 Fe 0.66667 0.33333 0.73343 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.33333 0.66667 0.77274 1.00000
  Au4 Au 0.33333 0.66667 0.22726 1.00000
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