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Zn2Fe6Ge

Alexandria ALEX

Alex-ID: agm005813629 · Space group: Immm (#71)

Basic Information

Formula
Zn2Fe6Ge
Alex-ID
agm005813629
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.39
ų
Cell a
2.5172
Å
Cell b
7.0879
Å
Cell c
7.3844
Å
α angle
118.68
°
β angle
99.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Fe6Ge
Zn
2.00 · 22.2%
Fe
6.00 · 66.7%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
0.1334
eV/atom
Corrected total energy
-56.7489
eV
Raw total energy
-56.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.2353
Total magnetisation
13.8633
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Fe5Ge Zn9Fe4 Fe

Computed at

2023-07-07 01:30:04.915819

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: agm005813629).

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 agm005813629
data_agm005813629
_cell_length_a     2.51725
_cell_length_b     7.08790
_cell_length_c     7.38445
_cell_angle_alpha  118.68025
_cell_angle_beta   99.81341
_cell_angle_gamma  90.00000
_cell_volume       113.38641
_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 0.84682 0.84682 0.69364 1.00000
  Zn2 Zn 0.15318 0.15318 0.30636 1.00000
  Fe1 Fe 0.66987 0.84053 0.33975 1.00000
  Fe2 Fe 0.33013 0.15947 0.66025 1.00000
  Fe3 Fe 0.33013 0.50078 0.66025 1.00000
  Fe4 Fe 0.50000 0.17427 1.00000 1.00000
  Fe5 Fe 0.50000 0.82573 0.00000 1.00000
  Fe6 Fe 0.66987 0.49922 0.33975 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
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