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FeSiGe

Alexandria ALEX

Alex-ID: agm005290840 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
FeSiGe
Alex-ID
agm005290840
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
325.89
ų
Cell a
6.4747
Å
Cell b
6.4747
Å
Cell c
8.0294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSiGe
Fe
8.00 · 33.3%
Si
8.00 · 33.3%
Ge
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.1777
eV/atom
Corrected total energy
-152.2885
eV
Raw total energy
-152.2884
eV

Electronic Structure

Indirect band gap
0.2576
eV
Direct band gap
0.2617
eV
DOS at Fermi level
-0.0389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7328_spg64

Decomposition

FeSi Ge

Computed at

2023-05-10 04:51:47.053525

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: agm005290840).

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 agm005290840
data_agm005290840
_cell_length_a     6.47469
_cell_length_b     6.47469
_cell_length_c     8.02938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49604
_cell_volume       325.88891
_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
  Fe1 Fe 0.28279 0.71721 0.50000 1.00000
  Fe2 Fe 0.80431 0.80431 0.18697 1.00000
  Fe3 Fe 0.71721 0.28279 0.50000 1.00000
  Fe4 Fe 0.30431 0.30431 0.31303 1.00000
  Fe5 Fe 0.21721 0.78279 0.00000 1.00000
  Fe6 Fe 0.19569 0.19569 0.81303 1.00000
  Fe7 Fe 0.69569 0.69569 0.68697 1.00000
  Fe8 Fe 0.78279 0.21721 0.00000 1.00000
  Si1 Si 0.10213 0.35708 0.54356 1.00000
  Si2 Si 0.35708 0.10213 0.54356 1.00000
  Si3 Si 0.85708 0.60213 0.95644 1.00000
  Si4 Si 0.39787 0.14292 0.04356 1.00000
  Si5 Si 0.89787 0.64292 0.45644 1.00000
  Si6 Si 0.14292 0.39787 0.04356 1.00000
  Si7 Si 0.60213 0.85708 0.95644 1.00000
  Si8 Si 0.64292 0.89787 0.45644 1.00000
  Ge1 Ge 0.66871 0.41588 0.22710 1.00000
  Ge2 Ge 0.58412 0.33129 0.77290 1.00000
  Ge3 Ge 0.08412 0.83129 0.72710 1.00000
  Ge4 Ge 0.41588 0.66871 0.22710 1.00000
  Ge5 Ge 0.91588 0.16871 0.27290 1.00000
  Ge6 Ge 0.83129 0.08412 0.72710 1.00000
  Ge7 Ge 0.16871 0.91588 0.27290 1.00000
  Ge8 Ge 0.33129 0.58412 0.77290 1.00000
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