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Li2MnGeO4

Alexandria ALEX

Alex-ID: agm046202906 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
Li2MnGeO4
Alex-ID
agm046202906
Elements
4
Sites
16
Space group
Pc (#7)
Crystal system
monoclinic
Volume
189.00
ų
Cell a
5.1522
Å
Cell b
5.6459
Å
Cell c
8.3090
Å
α angle
90.00
°
β angle
128.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnGeO4
Li
4.00 · 25.0%
Mn
2.00 · 12.5%
Ge
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.2639
eV/atom
Corrected total energy
-111.1174
eV
Raw total energy
-102.1374
eV

Electronic Structure

Indirect band gap
2.2531
eV
Direct band gap
2.3303
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D4_48_spg20

Decomposition

Li2MnGeO4

Computed at

2024-12-11 01:03:24

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: agm046202906).

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 agm046202906
data_agm046202906
_cell_length_a     5.15216
_cell_length_b     5.64586
_cell_length_c     8.30904
_cell_angle_alpha  90.00000
_cell_angle_beta   128.56017
_cell_angle_gamma  90.00000
_cell_volume       188.99538
_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 0.49557 0.17893 0.00094 1.00000
  Li2 Li 0.49557 0.82107 0.50094 1.00000
  Li3 Li 0.74842 0.65641 0.25327 1.00000
  Li4 Li 0.74842 0.34359 0.75327 1.00000
  Mn1 Mn 0.00423 0.16267 0.50684 1.00000
  Mn2 Mn 0.00423 0.83733 0.00684 1.00000
  Ge1 Ge 0.24222 0.33359 0.25258 1.00000
  Ge2 Ge 0.24222 0.66641 0.75258 1.00000
  O1 O 0.13183 0.18951 0.02593 1.00000
  O2 O 0.13183 0.81049 0.52593 1.00000
  O3 O 0.36300 0.63055 0.25840 1.00000
  O4 O 0.36300 0.36945 0.75840 1.00000
  O5 O 0.89154 0.32852 0.24783 1.00000
  O6 O 0.89154 0.67148 0.74783 1.00000
  O7 O 0.56896 0.17471 0.47840 1.00000
  O8 O 0.56896 0.82529 0.97840 1.00000
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