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ZrAlFe

Alexandria ALEX

Alex-ID: agm005692129 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrAlFe
Alex-ID
agm005692129
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
95.32
ų
Cell a
5.0964
Å
Cell b
5.0964
Å
Cell c
5.0964
Å
α angle
92.25
°
β angle
117.89
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlFe
Zr
2.00 · 33.3%
Al
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.4209
eV/atom
Corrected total energy
-44.0385
eV
Raw total energy
-44.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.9027
Total magnetisation
2.5721
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Zr2AlFe3 ZrAl2

Computed at

2023-06-16 20:24:20.550763

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: agm005692129).

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 agm005692129
data_agm005692129
_cell_length_a     5.09637
_cell_length_b     5.09637
_cell_length_c     5.09637
_cell_angle_alpha  92.25006
_cell_angle_beta   117.88826
_cell_angle_gamma  119.53731
_cell_volume       95.31623
_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 0.25000 0.11572 0.86572 1.00000
  Zr2 Zr 0.75000 0.88428 0.13428 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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