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Zr(AlFe3)2

Alexandria ALEX

Alex-ID: agm005502628 · Space group: P-62m (#189)

Basic Information

Formula
Zr(AlFe3)2
Alex-ID
agm005502628
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
120.79
ų
Cell a
7.3468
Å
Cell b
7.3468
Å
Cell c
2.5840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(AlFe3)2
Zr
1.00 · 11.1%
Al
2.00 · 22.2%
Fe
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3405
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-66.3054
eV
Raw total energy
-66.3054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.1662
Total magnetisation
13.1113
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

AlFe4 Zr(AlFe)6 ZrAlFe4

Computed at

2023-03-19 11:39:36.931171

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: agm005502628).

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 agm005502628
data_agm005502628
_cell_length_a     7.34680
_cell_length_b     7.34680
_cell_length_c     2.58402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.78797
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33333 0.66667 0.50000 1.00000
  Al2 Al 0.66667 0.33333 0.50000 1.00000
  Fe1 Fe 0.32866 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.32866 0.50000 1.00000
  Fe3 Fe 0.67134 0.67134 0.50000 1.00000
  Fe4 Fe 0.63850 0.00000 0.00000 1.00000
  Fe5 Fe 0.00000 0.63850 0.00000 1.00000
  Fe6 Fe 0.36150 0.36150 0.00000 1.00000
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