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ZrFe6(Sn2Ge)2

Alexandria ALEX

Alex-ID: agm020314432 · Space group: P6/mmm (#191)

Basic Information

Formula
ZrFe6(Sn2Ge)2
Alex-ID
agm020314432
Elements
4
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
206.87
ų
Cell a
5.2508
Å
Cell b
5.2508
Å
Cell c
8.6639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFe6(Sn2Ge)2
Zr
1.00 · 7.7%
Fe
6.00 · 46.2%
Sn
4.00 · 30.8%
Ge
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.1488
eV/atom
Corrected total energy
-86.5043
eV
Raw total energy
-86.5043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8269
Total magnetisation
12.8588
μB

Additional Information

Prototype ID

AB2C4D6_12_spg191

Decomposition

ZrFeGe Fe5Ge Sn

Computed at

2024-10-03 19:32:38.459617

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: agm020314432).

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 agm020314432
data_agm020314432
_cell_length_a     5.25077
_cell_length_b     5.25077
_cell_length_c     8.66387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.86556
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.76869 1.00000
  Fe2 Fe 0.50000 0.50000 0.23131 1.00000
  Fe3 Fe 0.00000 0.50000 0.76869 1.00000
  Fe4 Fe 0.00000 0.50000 0.23131 1.00000
  Fe5 Fe 0.50000 0.00000 0.76869 1.00000
  Fe6 Fe 0.50000 0.00000 0.23131 1.00000
  Sn1 Sn 0.66667 0.33333 0.50000 1.00000
  Sn2 Sn 0.33333 0.66667 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.66790 1.00000
  Sn4 Sn 0.00000 0.00000 0.33210 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
  Ge2 Ge 0.33333 0.66667 0.00000 1.00000
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