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Zn3Fe2

Alexandria ALEX

Alex-ID: agm005506399 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn3Fe2
Alex-ID
agm005506399
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
132.13
ų
Cell a
7.7392
Å
Cell b
6.7219
Å
Cell c
5.0605
Å
α angle
80.78
°
β angle
59.02
°
γ angle
40.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Fe2
Zn
6.00 · 60.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
0.0938
eV/atom
Corrected total energy
-40.5822
eV
Raw total energy
-40.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
5.1829
Total magnetisation
9.5440
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Zn9Fe4 Fe

Computed at

2023-03-20 05:39:55.827089

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: agm005506399).

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 agm005506399
data_agm005506399
_cell_length_a     7.73920
_cell_length_b     6.72186
_cell_length_c     5.06049
_cell_angle_alpha  80.78314
_cell_angle_beta   59.01853
_cell_angle_gamma  40.19833
_cell_volume       132.12878
_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 0.35094 0.44610 0.73903 1.00000
  Zn2 Zn 0.46393 0.73903 0.44610 1.00000
  Zn3 Zn 0.80390 0.89906 0.78607 1.00000
  Zn4 Zn 0.51097 0.78607 0.89906 1.00000
  Zn5 Zn 0.92985 0.07015 0.07015 1.00000
  Zn6 Zn 0.17985 0.32015 0.32015 1.00000
  Fe1 Fe 0.35714 0.55008 0.19464 1.00000
  Fe2 Fe 0.89814 0.19464 0.55008 1.00000
  Fe3 Fe 0.69992 0.89286 0.35186 1.00000
  Fe4 Fe 0.05536 0.35186 0.89286 1.00000
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