Navigation

HEAS Data Platform · Materials Science Database

Zn13Fe

Alexandria ALEX

Alex-ID: agm005289730 · Space group: C2/m (#12)

Basic Information

Formula
Zn13Fe
Alex-ID
agm005289730
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.21
ų
Cell a
6.8639
Å
Cell b
6.8639
Å
Cell c
4.9286
Å
α angle
76.92
°
β angle
76.92
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn13Fe
Zn
13.00 · 92.9%
Fe
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
0.0750
eV/atom
Corrected total energy
-24.0291
eV
Raw total energy
-24.0291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
3.9908
Total magnetisation
1.2095
μB

Additional Information

Prototype ID

AB13_0_spg12

Decomposition

Zn13Fe

Computed at

2024-02-19 10:57:21

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: agm005289730).

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 agm005289730
data_agm005289730
_cell_length_a     6.86391
_cell_length_b     6.86391
_cell_length_c     4.92856
_cell_angle_alpha  76.92194
_cell_angle_beta   76.92194
_cell_angle_gamma  71.27373
_cell_volume       211.21329
_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 0.18910 0.62681 0.79030 1.00000
  Zn2 Zn 0.62681 0.18910 0.79030 1.00000
  Zn3 Zn 0.81090 0.37319 0.20970 1.00000
  Zn4 Zn 0.37319 0.81090 0.20970 1.00000
  Zn5 Zn 0.76816 0.76816 0.88793 1.00000
  Zn6 Zn 0.23184 0.23184 0.11207 1.00000
  Zn7 Zn 0.00733 0.66587 0.34259 1.00000
  Zn8 Zn 0.66587 0.00733 0.34259 1.00000
  Zn9 Zn 0.99267 0.33413 0.65741 1.00000
  Zn10 Zn 0.33413 0.99267 0.65741 1.00000
  Zn11 Zn 0.39859 0.39859 0.38370 1.00000
  Zn12 Zn 0.60141 0.60141 0.61630 1.00000
  Zn13 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Get direct link