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ZnFe2

Alexandria ALEX

Alex-ID: agm005473645 · Space group: Cmcm (#63)

Basic Information

Formula
ZnFe2
Alex-ID
agm005473645
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
74.25
ų
Cell a
7.0654
Å
Cell b
7.0654
Å
Cell c
4.3293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe2
Zn
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
0.1140
eV/atom
Corrected total energy
-35.7234
eV
Raw total energy
-35.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.9136
Total magnetisation
9.1452
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Zn9Fe4 Fe

Computed at

2023-03-20 18:28:03.381130

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: agm005473645).

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 agm005473645
data_agm005473645
_cell_length_a     7.06541
_cell_length_b     7.06541
_cell_length_c     4.32935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.90761
_cell_volume       74.24522
_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 0.21567 0.78433 0.75000 1.00000
  Zn2 Zn 0.78433 0.21567 0.25000 1.00000
  Fe1 Fe 0.88907 0.11093 0.75000 1.00000
  Fe2 Fe 0.11093 0.88907 0.25000 1.00000
  Fe3 Fe 0.45084 0.54916 0.25000 1.00000
  Fe4 Fe 0.54916 0.45084 0.75000 1.00000
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