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Fe2SnGe2

Alexandria ALEX

Alex-ID: agm002371602 · Space group: C2/m (#12)

Basic Information

Formula
Fe2SnGe2
Alex-ID
agm002371602
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.60
ų
Cell a
3.8953
Å
Cell b
4.9175
Å
Cell c
4.8899
Å
α angle
101.93
°
β angle
113.64
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2SnGe2
Ge
2.00 · 40.0%
Sn
1.00 · 20.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
0.0890
eV/atom
Corrected total energy
-29.7181
eV
Raw total energy
-29.7181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.2406
Total magnetisation
3.4243
μB

Additional Information

Prototype ID

AB2C2_1456_spg12

Decomposition

Sn FeGe

Computed at

2023-03-25 11:31:04.120118

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: agm002371602).

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 agm002371602
data_agm002371602
_cell_length_a     3.89533
_cell_length_b     4.91747
_cell_length_c     4.88992
_cell_angle_alpha  101.92784
_cell_angle_beta   113.64467
_cell_angle_gamma  89.97221
_cell_volume       83.59562
_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 0.64885 0.57401 0.29852 1.00000
  Ge2 Ge 0.35111 0.42600 0.70140 1.00000
  Sn1 Sn 0.99997 0.00000 0.99996 1.00000
  Fe1 Fe 0.27319 0.88039 0.54605 1.00000
  Fe2 Fe 0.72676 0.11962 0.45388 1.00000
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