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FeGe

Alexandria ALEX

Alex-ID: agm002014397 · Space group: R-3m (#166)

Basic Information

Formula
FeGe
Alex-ID
agm002014397
Elements
2
Sites
2
Space group
R-3m (#166)
Crystal system
trigonal
Volume
26.16
ų
Cell a
2.8339
Å
Cell b
2.8339
Å
Cell c
4.1015
Å
α angle
110.22
°
β angle
110.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeGe
Ge
1.00 · 50.0%
Fe
1.00 · 50.0%

Energy & Stability

Energy above hull
0.2344
eV/atom
Formation energy
0.1084
eV/atom
Corrected total energy
-12.8632
eV
Raw total energy
-12.8632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
2.0984
Total magnetisation
1.3736
μB

Additional Information

Prototype ID

AB_33_spg166

Decomposition

FeGe

Computed at

2021-09-18 11:31:50

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: agm002014397).

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 agm002014397
data_agm002014397
_cell_length_a     2.83386
_cell_length_b     2.83391
_cell_length_c     4.10154
_cell_angle_alpha  110.21786
_cell_angle_beta   110.21783
_cell_angle_gamma  60.00233
_cell_volume       26.15688
_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 0.21062 0.71182 0.31959 1.00000
  Fe1 Fe 0.71076 0.21188 0.81956 1.00000
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