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FeGe3

Alexandria ALEX

Alex-ID: agm005498648 · Space group: P6_3/mmc (#194)

Basic Information

Formula
FeGe3
Alex-ID
agm005498648
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
132.89
ų
Cell a
5.6496
Å
Cell b
5.6496
Å
Cell c
4.8076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeGe3
Fe
2.00 · 25.0%
Ge
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4785
eV/atom
Formation energy
0.4155
eV/atom
Corrected total energy
-41.3053
eV
Raw total energy
-41.3053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4163
Total magnetisation
4.6188
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

FeGe Ge

Computed at

2023-03-18 21:57:00.984718

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: agm005498648).

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 agm005498648
data_agm005498648
_cell_length_a     5.64963
_cell_length_b     5.64963
_cell_length_c     4.80763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.89284
_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 0.33333 0.66667 0.75000 1.00000
  Fe2 Fe 0.66667 0.33333 0.25000 1.00000
  Ge1 Ge 0.17485 0.34970 0.25000 1.00000
  Ge2 Ge 0.65030 0.82515 0.25000 1.00000
  Ge3 Ge 0.17485 0.82515 0.25000 1.00000
  Ge4 Ge 0.82515 0.65030 0.75000 1.00000
  Ge5 Ge 0.34970 0.17485 0.75000 1.00000
  Ge6 Ge 0.82515 0.17485 0.75000 1.00000
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