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Zr2Fe

Alexandria ALEX

Alex-ID: agm005467063 · Space group: Immm (#71)

Basic Information

Formula
Zr2Fe
Alex-ID
agm005467063
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.01
ų
Cell a
4.0812
Å
Cell b
4.7462
Å
Cell c
6.2471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Fe
Zr
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-50.7804
eV
Raw total energy
-50.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
5.3580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_5_spg58

Decomposition

Zr3Fe ZrFe2

Computed at

2023-03-20 21:10:11.148325

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: agm005467063).

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 agm005467063
data_agm005467063
_cell_length_a     4.08124
_cell_length_b     4.74619
_cell_length_c     6.24709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.00815
_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 0.49954 0.24997 1.00000
  Zr2 Zr 0.50000 0.99954 0.25003 1.00000
  Zr3 Zr 0.50000 0.00046 0.74997 1.00000
  Zr4 Zr 0.00000 0.50046 0.75003 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
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