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LiEr3Ge2(O4F)2

Alexandria ALEX

Alex-ID: agm010734812 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiEr3Ge2(O4F)2
Alex-ID
agm010734812
Elements
5
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
398.23
ų
Cell a
9.1862
Å
Cell b
9.1862
Å
Cell c
11.6365
Å
α angle
51.39
°
β angle
128.61
°
γ angle
147.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr3Ge2(O4F)2
Li
2.00 · 6.3%
Er
6.00 · 18.8%
Ge
4.00 · 12.5%
O
16.00 · 50.0%
F
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-3.3185
eV/atom
Corrected total energy
-240.8795
eV
Raw total energy
-229.6428
eV

Electronic Structure

Indirect band gap
4.1554
eV
Direct band gap
4.1554
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_9_spg15

Decomposition

Er2Ge2O7 ErOF LiF

Computed at

2024-12-28 04:39:33

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: agm010734812).

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 agm010734812
data_agm010734812
_cell_length_a     9.18621
_cell_length_b     9.18621
_cell_length_c     11.63650
_cell_angle_alpha  51.39457
_cell_angle_beta   128.60543
_cell_angle_gamma  147.76852
_cell_volume       398.22802
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.67261 0.91834 0.34778 1.00000
  Er2 Er 0.91834 0.67261 0.15222 1.00000
  Er3 Er 0.32739 0.08166 0.65222 1.00000
  Er4 Er 0.21100 0.21100 0.25000 1.00000
  Er5 Er 0.78900 0.78900 0.75000 1.00000
  Er6 Er 0.08166 0.32739 0.84778 1.00000
  Ge1 Ge 0.09228 0.38014 0.51079 1.00000
  Ge2 Ge 0.38014 0.09228 0.98921 1.00000
  Ge3 Ge 0.61986 0.90772 0.01079 1.00000
  Ge4 Ge 0.90772 0.61986 0.48921 1.00000
  O1 O 0.32501 0.87061 0.17150 1.00000
  O2 O 0.67499 0.12939 0.82850 1.00000
  O3 O 0.77677 0.08713 0.13379 1.00000
  O4 O 0.04107 0.10482 0.57207 1.00000
  O5 O 0.95893 0.89518 0.42793 1.00000
  O6 O 0.10482 0.04107 0.92793 1.00000
  O7 O 0.44945 0.71128 0.52351 1.00000
  O8 O 0.55055 0.28872 0.47649 1.00000
  O9 O 0.71128 0.44945 0.97649 1.00000
  O10 O 0.28872 0.55055 0.02351 1.00000
  O11 O 0.22323 0.91287 0.86621 1.00000
  O12 O 0.91287 0.22323 0.63379 1.00000
  O13 O 0.12939 0.67499 0.67150 1.00000
  O14 O 0.08713 0.77677 0.36621 1.00000
  O15 O 0.87061 0.32501 0.32850 1.00000
  O16 O 0.89518 0.95893 0.07207 1.00000
  F1 F 0.34304 0.48794 0.32538 1.00000
  F2 F 0.51206 0.65696 0.82538 1.00000
  F3 F 0.48794 0.34304 0.17462 1.00000
  F4 F 0.65696 0.51206 0.67462 1.00000
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