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Zr(AlFe)2

Alexandria ALEX

Alex-ID: agm002953570 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr(AlFe)2
Alex-ID
agm002953570
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
142.02
ų
Cell a
7.0054
Å
Cell b
7.0054
Å
Cell c
2.8939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(AlFe)2
Fe
4.00 · 40.0%
Zr
2.00 · 20.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-0.2393
eV/atom
Corrected total energy
-68.3220
eV
Raw total energy
-68.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.1587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ZrAl2 Zr2AlFe3 Zr(AlFe)6

Computed at

2017-11-10 23:19:11

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: agm002953570).

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 agm002953570
data_agm002953570
_cell_length_a     7.00541
_cell_length_b     7.00541
_cell_length_c     2.89394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.02262
_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
  Fe1 Fe 0.34710 0.84710 0.00000 1.00000
  Fe2 Fe 0.84710 0.65290 0.00000 1.00000
  Fe3 Fe 0.65290 0.15290 0.00000 1.00000
  Fe4 Fe 0.15290 0.34710 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.14083 0.64083 0.50000 1.00000
  Al2 Al 0.64083 0.85917 0.50000 1.00000
  Al3 Al 0.85917 0.35917 0.50000 1.00000
  Al4 Al 0.35917 0.14083 0.50000 1.00000
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