Navigation

HEAS Data Platform · Materials Science Database

Zr2(AlFe)5

Alexandria ALEX

Alex-ID: agm005659487 · Space group: Pmmm (#47)

Basic Information

Formula
Zr2(AlFe)5
Alex-ID
agm005659487
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
177.50
ų
Cell a
4.0291
Å
Cell b
4.9996
Å
Cell c
8.8120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2(AlFe)5
Zr
2.00 · 16.7%
Al
5.00 · 41.7%
Fe
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-81.5703
eV
Raw total energy
-81.5703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
11.0863
Total magnetisation
7.0295
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Zr2AlFe3 ZrAl2 Zr(AlFe)6

Computed at

2023-06-18 20:32:57.481405

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: agm005659487).

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 agm005659487
data_agm005659487
_cell_length_a     4.02905
_cell_length_b     4.99956
_cell_length_c     8.81197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.50371
_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 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.33083 1.00000
  Al2 Al 0.00000 0.00000 0.81919 1.00000
  Al3 Al 0.00000 0.00000 0.18081 1.00000
  Al4 Al 0.00000 0.50000 0.66917 1.00000
  Al5 Al 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.74890 0.25537 1.00000
  Fe3 Fe 0.50000 0.25110 0.74463 1.00000
  Fe4 Fe 0.50000 0.25110 0.25537 1.00000
  Fe5 Fe 0.50000 0.74890 0.74463 1.00000
Get direct link