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Fe5GeO6

Alexandria ALEX

Alex-ID: agm003674958 · Space group: C2/m (#12)

Basic Information

Formula
Fe5GeO6
Alex-ID
agm003674958
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.64
ų
Cell a
5.4326
Å
Cell b
5.4571
Å
Cell c
5.4627
Å
α angle
60.03
°
β angle
81.25
°
γ angle
72.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5GeO6
Fe
5.00 · 41.7%
Ge
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-1.5398
eV/atom
Corrected total energy
-95.1574
eV
Raw total energy
-77.2787
eV

Electronic Structure

Indirect band gap
1.9529
eV
Direct band gap
2.1718
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9997
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Fe5Ge Fe2GeO4 FeO

Computed at

2022-04-10 01:04:09.740830

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: agm003674958).

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 agm003674958
data_agm003674958
_cell_length_a     5.43263
_cell_length_b     5.45711
_cell_length_c     5.46267
_cell_angle_alpha  60.03367
_cell_angle_beta   81.25324
_cell_angle_gamma  72.27522
_cell_volume       133.63927
_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 0.50000 0.16751 0.66499 1.00000
  Fe2 Fe 0.00000 0.33260 0.33481 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.66740 0.66519 1.00000
  Fe5 Fe 0.50000 0.83249 0.33501 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.74979 0.09499 0.35080 1.00000
  O2 O 0.25021 0.55421 0.35080 1.00000
  O3 O 0.27151 0.25404 0.00000 1.00000
  O4 O 0.72849 0.74596 1.00000 1.00000
  O5 O 0.74979 0.44579 0.64920 1.00000
  O6 O 0.25021 0.90501 0.64920 1.00000
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