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ZnFe5

Alexandria ALEX

Alex-ID: agm002336330 · Space group: C2/m (#12)

Basic Information

Formula
ZnFe5
Alex-ID
agm002336330
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
68.69
ų
Cell a
2.4691
Å
Cell b
5.8100
Å
Cell c
5.0256
Å
α angle
102.52
°
β angle
90.01
°
γ angle
102.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe5
Zn
1.00 · 16.7%
Fe
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.1067
eV/atom
Corrected total energy
-42.9515
eV
Raw total energy
-42.9515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
6.0137
Total magnetisation
2.0884
μB

Additional Information

Prototype ID

AB5_183_spg12

Decomposition

Zn9Fe4 Fe

Computed at

2019-02-04 04:03:39

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: agm002336330).

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 agm002336330
data_agm002336330
_cell_length_a     2.46909
_cell_length_b     5.81000
_cell_length_c     5.02565
_cell_angle_alpha  102.52464
_cell_angle_beta   90.01004
_cell_angle_gamma  102.26757
_cell_volume       68.69135
_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 0.63855 0.27703 0.77686 1.00000
  Fe1 Fe 0.96753 0.93482 0.95048 1.00000
  Fe2 Fe 0.30974 0.61897 0.11905 1.00000
  Fe3 Fe 0.63914 0.27889 0.27720 1.00000
  Fe4 Fe 0.96806 0.93594 0.43401 1.00000
  Fe5 Fe 0.31031 0.62102 0.60904 1.00000
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