Navigation

HEAS Data Platform · Materials Science Database

Fe2Sn2Ge

Alexandria ALEX

Alex-ID: agm002976239 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Fe2Sn2Ge
Alex-ID
agm002976239
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
157.38
ų
Cell a
6.3586
Å
Cell b
6.3586
Å
Cell c
3.8924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Sn2Ge
Ge
2.00 · 20.0%
Sn
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3355
eV/atom
Formation energy
0.2700
eV/atom
Corrected total energy
-56.3963
eV
Raw total energy
-56.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6189
Total magnetisation
0.2741
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Fe3Ge Sn FeGe

Computed at

2017-07-07 23:27:02

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: agm002976239).

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 agm002976239
data_agm002976239
_cell_length_a     6.35856
_cell_length_b     6.35856
_cell_length_c     3.89242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.37585
_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 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.15951 0.65951 0.50000 1.00000
  Sn2 Sn 0.65951 0.84049 0.50000 1.00000
  Sn3 Sn 0.84049 0.34049 0.50000 1.00000
  Sn4 Sn 0.34049 0.15951 0.50000 1.00000
  Fe1 Fe 0.35014 0.85014 0.00000 1.00000
  Fe2 Fe 0.85014 0.64986 0.00000 1.00000
  Fe3 Fe 0.64986 0.14986 0.00000 1.00000
  Fe4 Fe 0.14986 0.35014 0.00000 1.00000
Get direct link