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LiMn(GeO3)2

Alexandria ALEX

Alex-ID: agm064598151 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiMn(GeO3)2
Alex-ID
agm064598151
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.21
ų
Cell a
6.5058
Å
Cell b
6.5058
Å
Cell c
5.3918
Å
α angle
83.32
°
β angle
96.68
°
γ angle
95.87
°

Composition

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

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-2.1336
eV/atom
Corrected total energy
-142.8073
eV
Raw total energy
-131.0181
eV

Electronic Structure

Indirect band gap
1.2663
eV
Direct band gap
1.2663
eV
DOS at Fermi level
-0.0010
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

LiMn2O4 Mn7GeO12 Li2Ge7O15 Li2Ge2O5

Computed at

2025-02-07 09:05:39

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: agm064598151).

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 agm064598151
data_agm064598151
_cell_length_a     6.50583
_cell_length_b     6.50583
_cell_length_c     5.39177
_cell_angle_alpha  83.31538
_cell_angle_beta   96.68462
_cell_angle_gamma  95.86942
_cell_volume       224.20645
_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 0.73185 0.73185 0.75000 1.00000
  Li2 Li 0.26815 0.26815 0.25000 1.00000
  Mn1 Mn 0.09523 0.09523 0.75000 1.00000
  Mn2 Mn 0.90477 0.90477 0.25000 1.00000
  Ge1 Ge 0.60888 0.21007 0.78297 1.00000
  Ge2 Ge 0.21007 0.60888 0.71703 1.00000
  Ge3 Ge 0.39112 0.78993 0.21703 1.00000
  Ge4 Ge 0.78993 0.39112 0.28297 1.00000
  O1 O 0.80564 0.03553 0.85644 1.00000
  O2 O 0.03553 0.80564 0.64356 1.00000
  O3 O 0.19436 0.96447 0.14356 1.00000
  O4 O 0.96447 0.19436 0.35644 1.00000
  O5 O 0.36782 0.12398 0.63310 1.00000
  O6 O 0.12398 0.36782 0.86690 1.00000
  O7 O 0.63218 0.87602 0.36690 1.00000
  O8 O 0.87602 0.63218 0.13310 1.00000
  O9 O 0.57009 0.29472 0.07968 1.00000
  O10 O 0.29472 0.57009 0.42032 1.00000
  O11 O 0.42991 0.70528 0.92032 1.00000
  O12 O 0.70528 0.42991 0.57968 1.00000
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