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Li2Mn(NiGe)2

Alexandria ALEX

Alex-ID: agm024106694 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Mn(NiGe)2
Alex-ID
agm024106694
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.73
ų
Cell a
7.2895
Å
Cell b
7.2895
Å
Cell c
7.2895
Å
α angle
32.55
°
β angle
32.55
°
γ angle
32.55
°

Composition

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

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-36.0255
eV
Raw total energy
-36.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.5310
Total magnetisation
3.3793
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li2Mn(NiGe)2

Computed at

2025-02-05 12:41:57

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: agm024106694).

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 agm024106694
data_agm024106694
_cell_length_a     7.28945
_cell_length_b     7.28945
_cell_length_c     7.28945
_cell_angle_alpha  32.55385
_cell_angle_beta   32.55384
_cell_angle_gamma  32.55385
_cell_volume       99.73190
_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 0.86939 0.86939 0.86939 1.00000
  Li2 Li 0.13061 0.13061 0.13061 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.38629 0.38629 0.38629 1.00000
  Ni2 Ni 0.61371 0.61371 0.61371 1.00000
  Ge1 Ge 0.26580 0.26580 0.26580 1.00000
  Ge2 Ge 0.73420 0.73420 0.73420 1.00000
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