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Al3(FeGe)4

Alexandria ALEX

Alex-ID: agm002198053 · Space group: C2/m (#12)

Basic Information

Formula
Al3(FeGe)4
Alex-ID
agm002198053
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.11
ų
Cell a
4.1909
Å
Cell b
6.7259
Å
Cell c
6.6823
Å
α angle
120.15
°
β angle
94.79
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3(FeGe)4
Ge
4.00 · 36.4%
Fe
4.00 · 36.4%
Al
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-63.7249
eV
Raw total energy
-63.7249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.0011
Total magnetisation
5.7270
μB

Additional Information

Prototype ID

A3B4C4_4_spg12

Decomposition

AlFeGe FeGe

Computed at

2023-03-24 03:39:42.273782

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: agm002198053).

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 agm002198053
data_agm002198053
_cell_length_a     4.19091
_cell_length_b     6.72590
_cell_length_c     6.68232
_cell_angle_alpha  120.15024
_cell_angle_beta   94.78980
_cell_angle_gamma  90.02124
_cell_volume       162.11124
_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 0.69112 0.28252 0.56438 1.00000
  Ge2 Ge 0.30888 0.71748 0.43562 1.00000
  Ge3 Ge 0.49879 0.79951 0.00071 1.00000
  Ge4 Ge 0.50121 0.20049 0.99929 1.00000
  Fe1 Fe 0.78746 0.49668 0.35573 1.00000
  Fe2 Fe 0.21228 0.14004 0.64325 1.00000
  Fe3 Fe 0.21254 0.50332 0.64427 1.00000
  Fe4 Fe 0.78772 0.85996 0.35675 1.00000
  Al1 Al 0.91211 0.87525 0.75249 1.00000
  Al2 Al 0.08789 0.12475 0.24751 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
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