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Zr2Fe

Alexandria ALEX

Alex-ID: agm005443525 · Space group: I4_1/amd (#141)

Basic Information

Formula
Zr2Fe
Alex-ID
agm005443525
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
116.41
ų
Cell a
13.0738
Å
Cell b
13.0738
Å
Cell c
13.0738
Å
α angle
166.81
°
β angle
166.81
°
γ angle
18.70
°

Composition

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

Energy & Stability

Energy above hull
0.2283
eV/atom
Formation energy
0.0760
eV/atom
Corrected total energy
-50.6619
eV
Raw total energy
-50.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.7308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Zr3Fe ZrFe2

Computed at

2023-03-20 21:39:47.220288

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: agm005443525).

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 agm005443525
data_agm005443525
_cell_length_a     13.07379
_cell_length_b     13.07379
_cell_length_c     13.07379
_cell_angle_alpha  166.80565
_cell_angle_beta   166.80565
_cell_angle_gamma  18.70134
_cell_volume       116.41428
_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 0.31473 0.81473 0.50000 1.00000
  Zr2 Zr 0.18527 0.68527 0.50000 1.00000
  Zr3 Zr 0.56473 0.56473 0.00000 1.00000
  Zr4 Zr 0.43527 0.43527 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
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