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LiFe(GeO3)2

Alexandria ALEX

Alex-ID: agm005229858 · Space group: C2/c (#15)

Basic Information

Formula
LiFe(GeO3)2
Alex-ID
agm005229858
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.03
ų
Cell a
6.7625
Å
Cell b
6.7625
Å
Cell c
5.5990
Å
α angle
74.31
°
β angle
74.31
°
γ angle
80.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe(GeO3)2
Li
2.00 · 10.0%
Fe
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.1162
eV/atom
Corrected total energy
-141.0440
eV
Raw total energy
-127.1505
eV

Electronic Structure

Indirect band gap
2.7879
eV
Direct band gap
2.7879
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9601
μB

Additional Information

Prototype ID

ABC2D6_83_spg5

Decomposition

LiFe(GeO3)2

Computed at

2022-12-12 12:13:10.494932

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: agm005229858).

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 agm005229858
data_agm005229858
_cell_length_a     6.76247
_cell_length_b     6.76247
_cell_length_c     5.59895
_cell_angle_alpha  74.30837
_cell_angle_beta   74.30837
_cell_angle_gamma  80.24554
_cell_volume       236.03239
_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
  Li1 Li 0.27583 0.72417 0.75000 1.00000
  Li2 Li 0.72417 0.27583 0.25000 1.00000
  Fe1 Fe 0.90535 0.09465 0.75000 1.00000
  Fe2 Fe 0.09465 0.90535 0.25000 1.00000
  Ge1 Ge 0.80574 0.61980 0.75357 1.00000
  Ge2 Ge 0.38020 0.19426 0.74643 1.00000
  Ge3 Ge 0.19426 0.38020 0.24643 1.00000
  Ge4 Ge 0.61980 0.80574 0.25357 1.00000
  O1 O 0.98731 0.80557 0.64596 1.00000
  O2 O 0.19443 0.01269 0.85404 1.00000
  O3 O 0.01269 0.19443 0.35404 1.00000
  O4 O 0.80557 0.98731 0.14596 1.00000
  O5 O 0.91793 0.36637 0.78618 1.00000
  O6 O 0.63363 0.08207 0.71382 1.00000
  O7 O 0.08207 0.63363 0.21382 1.00000
  O8 O 0.36637 0.91793 0.28618 1.00000
  O9 O 0.60929 0.67322 0.58037 1.00000
  O10 O 0.32678 0.39071 0.91963 1.00000
  O11 O 0.39071 0.32678 0.41963 1.00000
  O12 O 0.67322 0.60929 0.08037 1.00000
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