Navigation

HEAS Data Platform · Materials Science Database

Li2ErFe(GeO3)4

Alexandria ALEX

Alex-ID: agm011366596 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li2ErFe(GeO3)4
Alex-ID
agm011366596
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
247.89
ų
Cell a
6.8734
Å
Cell b
6.8734
Å
Cell c
5.5355
Å
α angle
76.85
°
β angle
76.85
°
γ angle
85.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ErFe(GeO3)4
Li
2.00 · 10.0%
Er
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.3903
eV/atom
Corrected total energy
-142.6261
eV
Raw total energy
-131.4656
eV

Electronic Structure

Indirect band gap
2.8385
eV
Direct band gap
2.9066
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9658
μB

Additional Information

Prototype ID

ABC2D4E12_5_spg5

Decomposition

LiFe(GeO3)2 Er2Ge2O7 Li2Ge2O5

Computed at

2024-04-22 16:15:42.184529

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: agm011366596).

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 agm011366596
data_agm011366596
_cell_length_a     6.87337
_cell_length_b     6.87337
_cell_length_c     5.53547
_cell_angle_alpha  76.85379
_cell_angle_beta   76.85379
_cell_angle_gamma  85.54821
_cell_volume       247.89345
_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 0.24432 0.75568 0.50000 1.00000
  Li2 Li 0.76285 0.23715 0.00000 1.00000
  Er1 Er 0.89852 0.10148 0.50000 1.00000
  Fe1 Fe 0.11188 0.88812 0.00000 1.00000
  Ge1 Ge 0.38748 0.21245 0.49552 1.00000
  Ge2 Ge 0.21153 0.39163 0.98726 1.00000
  Ge3 Ge 0.78755 0.61252 0.50448 1.00000
  Ge4 Ge 0.60837 0.78847 0.01274 1.00000
  O1 O 0.20343 0.02419 0.62404 1.00000
  O2 O 0.04144 0.19110 0.08631 1.00000
  O3 O 0.62349 0.13029 0.36422 1.00000
  O4 O 0.40993 0.32737 0.74679 1.00000
  O5 O 0.12452 0.63597 0.88034 1.00000
  O6 O 0.29526 0.40164 0.26664 1.00000
  O7 O 0.67263 0.59007 0.25321 1.00000
  O8 O 0.86971 0.37651 0.63578 1.00000
  O9 O 0.59836 0.70474 0.73336 1.00000
  O10 O 0.36403 0.87548 0.11966 1.00000
  O11 O 0.97581 0.79657 0.37596 1.00000
  O12 O 0.80890 0.95856 0.91369 1.00000
Get direct link