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FeGeO3

Alexandria ALEX

Alex-ID: agm005279526 · Space group: C2/c (#15)

Basic Information

Formula
FeGeO3
Alex-ID
agm005279526
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.49
ų
Cell a
6.7477
Å
Cell b
6.7477
Å
Cell c
5.3014
Å
α angle
82.15
°
β angle
82.15
°
γ angle
85.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeGeO3
Fe
4.00 · 20.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.9866
eV/atom
Corrected total energy
-151.5502
eV
Raw total energy
-132.1907
eV

Electronic Structure

Indirect band gap
1.1513
eV
Direct band gap
1.1619
eV
DOS at Fermi level
-0.0215
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC3_115_spg15

Decomposition

Fe2GeO4 GeO2

Computed at

2022-12-12 12:16:06.761851

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: agm005279526).

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 agm005279526
data_agm005279526
_cell_length_a     6.74769
_cell_length_b     6.74769
_cell_length_c     5.30136
_cell_angle_alpha  82.15026
_cell_angle_beta   82.15026
_cell_angle_gamma  85.73544
_cell_volume       236.49361
_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 0.90801 0.09199 0.25000 1.00000
  Fe2 Fe 0.09199 0.90801 0.75000 1.00000
  Fe3 Fe 0.27537 0.72464 0.25000 1.00000
  Fe4 Fe 0.72464 0.27537 0.75000 1.00000
  Ge1 Ge 0.79444 0.60665 0.21312 1.00000
  Ge2 Ge 0.39335 0.20556 0.28688 1.00000
  Ge3 Ge 0.20556 0.39335 0.78688 1.00000
  Ge4 Ge 0.60665 0.79444 0.71312 1.00000
  O1 O 0.97553 0.78865 0.13831 1.00000
  O2 O 0.21135 0.02447 0.36169 1.00000
  O3 O 0.02447 0.21135 0.86169 1.00000
  O4 O 0.78865 0.97553 0.63831 1.00000
  O5 O 0.85912 0.37648 0.37730 1.00000
  O6 O 0.62352 0.14088 0.12270 1.00000
  O7 O 0.14088 0.62352 0.62270 1.00000
  O8 O 0.37648 0.85912 0.87730 1.00000
  O9 O 0.70902 0.57507 0.90787 1.00000
  O10 O 0.42493 0.29098 0.59213 1.00000
  O11 O 0.29098 0.42493 0.09213 1.00000
  O12 O 0.57507 0.70902 0.40787 1.00000
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