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Zr4Fe5

Alexandria ALEX

Alex-ID: agm005503520 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Fe5
Alex-ID
agm005503520
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.90
ų
Cell a
6.2005
Å
Cell b
6.2005
Å
Cell c
6.2005
Å
α angle
96.84
°
β angle
96.84
°
γ angle
139.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Fe5
Zr
4.00 · 44.4%
Fe
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2540
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-76.3735
eV
Raw total energy
-76.3735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5835
Total magnetisation
6.9807
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Zr3Fe ZrFe2

Computed at

2023-03-19 13:34:16.617702

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: agm005503520).

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 agm005503520
data_agm005503520
_cell_length_a     6.20052
_cell_length_b     6.20052
_cell_length_c     6.20052
_cell_angle_alpha  96.83513
_cell_angle_beta   96.83513
_cell_angle_gamma  139.63857
_cell_volume       144.90419
_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 0.69979 0.00000 0.69979 1.00000
  Zr2 Zr 0.30021 0.00000 0.30021 1.00000
  Zr3 Zr 0.00000 0.69979 0.69979 1.00000
  Zr4 Zr 0.00000 0.30021 0.30021 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.64954 0.64954 0.29907 1.00000
  Fe3 Fe 0.35046 0.64954 0.00000 1.00000
  Fe4 Fe 0.64954 0.35046 0.00000 1.00000
  Fe5 Fe 0.35046 0.35046 0.70093 1.00000
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