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AlFe3Ge

Alexandria ALEX

Alex-ID: agm005809104 · Space group: R-3m (#166)

Basic Information

Formula
AlFe3Ge
Alex-ID
agm005809104
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.22
ų
Cell a
6.7108
Å
Cell b
6.7108
Å
Cell c
6.7108
Å
α angle
44.15
°
β angle
44.15
°
γ angle
44.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe3Ge
Al
2.00 · 20.0%
Fe
6.00 · 60.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-69.1645
eV
Raw total energy
-69.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.0906
Total magnetisation
9.9958
μB

Additional Information

Prototype ID

ABC3_5318_spg166

Decomposition

Al(Fe4Ge)3 Al5Fe6Ge FeGe

Computed at

2023-07-02 18:36:04.819576

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: agm005809104).

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 agm005809104
data_agm005809104
_cell_length_a     6.71085
_cell_length_b     6.71085
_cell_length_c     6.71085
_cell_angle_alpha  44.14881
_cell_angle_beta   44.14881
_cell_angle_gamma  44.14881
_cell_volume       133.21545
_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
  Al1 Al 0.39440 0.39440 0.39440 1.00000
  Al2 Al 0.60560 0.60560 0.60560 1.00000
  Fe1 Fe 0.10852 0.10852 0.61288 1.00000
  Fe2 Fe 0.61288 0.10852 0.10852 1.00000
  Fe3 Fe 0.10852 0.61288 0.10852 1.00000
  Fe4 Fe 0.89148 0.89148 0.38712 1.00000
  Fe5 Fe 0.89148 0.38712 0.89148 1.00000
  Fe6 Fe 0.38712 0.89148 0.89148 1.00000
  Ge1 Ge 0.16685 0.16685 0.16685 1.00000
  Ge2 Ge 0.83315 0.83315 0.83315 1.00000
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