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Li2Mn(FeGe)2

Alexandria ALEX

Alex-ID: agm024661807 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Mn(FeGe)2
Alex-ID
agm024661807
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
90.13
ų
Cell a
6.8081
Å
Cell b
6.8081
Å
Cell c
6.8081
Å
α angle
34.46
°
β angle
34.46
°
γ angle
34.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn(FeGe)2
Li
2.00 · 28.6%
Mn
1.00 · 14.3%
Fe
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.2018
eV/atom
Corrected total energy
-40.5698
eV
Raw total energy
-40.5698
eV

Electronic Structure

Indirect band gap
0.0667
eV
Direct band gap
0.4495
eV
DOS at Fermi level
0.7471
Total magnetisation
3.0403
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

Fe5Ge Mn2FeGe Li(Fe3Ge2)2 Li8Ge3

Computed at

2025-05-05 05:51:35

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: agm024661807).

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 agm024661807
data_agm024661807
_cell_length_a     6.80813
_cell_length_b     6.80813
_cell_length_c     6.80813
_cell_angle_alpha  34.45982
_cell_angle_beta   34.45982
_cell_angle_gamma  34.45982
_cell_volume       90.12570
_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 0.14118 0.14118 0.14118 1.00000
  Li2 Li 0.85882 0.85882 0.85882 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.71062 0.71062 0.71062 1.00000
  Fe2 Fe 0.28938 0.28938 0.28938 1.00000
  Ge1 Ge 0.58663 0.58663 0.58663 1.00000
  Ge2 Ge 0.41337 0.41337 0.41337 1.00000
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