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ZrFe5

Alexandria ALEX

Alex-ID: agm005458669 · Space group: C2/m (#12)

Basic Information

Formula
ZrFe5
Alex-ID
agm005458669
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.87
ų
Cell a
4.8686
Å
Cell b
4.8686
Å
Cell c
5.8874
Å
α angle
72.60
°
β angle
72.60
°
γ angle
36.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFe5
Zr
1.00 · 16.7%
Fe
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-50.7032
eV
Raw total energy
-50.7032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.3020
Total magnetisation
10.4223
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

ZrFe2 Fe

Computed at

2023-03-20 18:53:38.913973

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: agm005458669).

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 agm005458669
data_agm005458669
_cell_length_a     4.86862
_cell_length_b     4.86862
_cell_length_c     5.88736
_cell_angle_alpha  72.59915
_cell_angle_beta   72.59915
_cell_angle_gamma  36.54388
_cell_volume       78.86543
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.17319 0.17319 0.68282 1.00000
  Fe2 Fe 0.82705 0.82705 0.85163 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.17295 0.17295 0.14837 1.00000
  Fe5 Fe 0.82681 0.82681 0.31718 1.00000
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