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Zn2FeGe2

Alexandria ALEX

Alex-ID: agm002977451 · Space group: P4/mbm (#127)

Basic Information

Formula
Zn2FeGe2
Alex-ID
agm002977451
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
159.62
ų
Cell a
6.3792
Å
Cell b
6.3792
Å
Cell c
3.9223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2FeGe2
Ge
4.00 · 40.0%
Zn
4.00 · 40.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2780
eV/atom
Formation energy
0.2276
eV/atom
Corrected total energy
-38.2320
eV
Raw total energy
-38.2320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
5.2712
Total magnetisation
3.4095
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

FeGe Zn Ge

Computed at

2016-12-06 19:56:23

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: agm002977451).

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 agm002977451
data_agm002977451
_cell_length_a     6.37919
_cell_length_b     6.37919
_cell_length_c     3.92234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.61586
_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 0.34984 0.84984 0.00000 1.00000
  Ge2 Ge 0.84984 0.65016 0.00000 1.00000
  Ge3 Ge 0.65016 0.15016 0.00000 1.00000
  Ge4 Ge 0.15016 0.34984 0.00000 1.00000
  Zn1 Zn 0.16239 0.66239 0.50000 1.00000
  Zn2 Zn 0.66239 0.83761 0.50000 1.00000
  Zn3 Zn 0.83761 0.33761 0.50000 1.00000
  Zn4 Zn 0.33761 0.16239 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
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