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AlFeGe

Alexandria ALEX

Alex-ID: agm005603407 · Space group: P4_2/mmc (#131)

Basic Information

Formula
AlFeGe
Alex-ID
agm005603407
Elements
3
Sites
6
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
88.86
ų
Cell a
4.0550
Å
Cell b
4.0546
Å
Cell c
5.4048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFeGe
Al
2.00 · 33.3%
Fe
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.1605
eV/atom
Corrected total energy
-34.6144
eV
Raw total energy
-34.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.5472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_228_spg51

Decomposition

AlFeGe

Computed at

2023-06-19 07:55:48.607160

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: agm005603407).

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 agm005603407
data_agm005603407
_cell_length_a     4.05496
_cell_length_b     4.05462
_cell_length_c     5.40476
_cell_angle_alpha  90.00327
_cell_angle_beta   90.00123
_cell_angle_gamma  90.00138
_cell_volume       88.86142
_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 0.27240 0.59855 0.23643 1.00000
  Al2 Al 0.77258 0.09863 0.73646 1.00000
  Fe1 Fe 0.77245 0.59872 0.98656 1.00000
  Fe2 Fe 0.77246 0.59865 0.48656 1.00000
  Ge1 Ge 0.27243 0.59844 0.73632 1.00000
  Ge2 Ge 0.77220 0.09856 0.23636 1.00000
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