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Zr5Fe3

Alexandria ALEX

Alex-ID: agm005490965 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr5Fe3
Alex-ID
agm005490965
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.31
ų
Cell a
5.6580
Å
Cell b
5.6580
Å
Cell c
4.6237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Fe3
Zr
5.00 · 62.5%
Fe
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-67.8644
eV
Raw total energy
-67.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.9782
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Zr3Fe ZrFe2

Computed at

2023-03-18 21:32:39.707041

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: agm005490965).

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 agm005490965
data_agm005490965
_cell_length_a     5.65803
_cell_length_b     5.65803
_cell_length_c     4.62375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.57433
_cell_volume       140.31116
_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 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.73065 0.73065 0.50000 1.00000
  Zr5 Zr 0.26935 0.26935 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.75555 0.24445 0.50000 1.00000
  Fe3 Fe 0.24445 0.75555 0.50000 1.00000
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