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Zn2GeF

Alexandria ALEX

Alex-ID: agm002828601 · Space group: I-42d (#122)

Basic Information

Formula
Zn2GeF
Alex-ID
agm002828601
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.51
ų
Cell a
5.2344
Å
Cell b
5.2344
Å
Cell c
6.8371
Å
α angle
67.49
°
β angle
67.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GeF
Ge
2.00 · 25.0%
Zn
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3539
eV/atom
Formation energy
-0.6265
eV/atom
Corrected total energy
-22.2010
eV
Raw total energy
-22.2010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Zn Ge ZnF2

Computed at

2016-12-13 23:45:12

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: agm002828601).

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 agm002828601
data_agm002828601
_cell_length_a     5.23439
_cell_length_b     5.23439
_cell_length_c     6.83712
_cell_angle_alpha  67.49326
_cell_angle_beta   67.49326
_cell_angle_gamma  90.00000
_cell_volume       157.50592
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.58307 0.12500 0.25000 1.00000
  Zn2 Zn 0.16693 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.41693 0.75000 1.00000
  Zn4 Zn 0.87500 0.83307 0.75000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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