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Zn2Fe

Alexandria ALEX

Alex-ID: agm010139367 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Fe
Alex-ID
agm010139367
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.84
ų
Cell a
4.6181
Å
Cell b
4.6181
Å
Cell c
5.3985
Å
α angle
73.55
°
β angle
73.55
°
γ angle
46.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Fe
Zn
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-21.8319
eV
Raw total energy
-21.8319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.9080
Total magnetisation
4.5746
μB

Additional Information

Prototype ID

AB2_1035_spg2

Decomposition

Zn9Fe4 Fe

Computed at

2024-03-20 23:59:11

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: agm010139367).

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 agm010139367
data_agm010139367
_cell_length_a     4.61805
_cell_length_b     4.61805
_cell_length_c     5.39847
_cell_angle_alpha  73.54700
_cell_angle_beta   73.54700
_cell_angle_gamma  46.80946
_cell_volume       79.84155
_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
  Zn1 Zn 0.99974 0.99974 0.23804 1.00000
  Zn2 Zn 0.32960 0.32960 0.58946 1.00000
  Zn3 Zn 0.67040 0.67040 0.41054 1.00000
  Zn4 Zn 0.00026 0.00026 0.76196 1.00000
  Fe1 Fe 0.67081 0.67081 0.92958 1.00000
  Fe2 Fe 0.32919 0.32919 0.07042 1.00000
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