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Li9MgGe2

Alexandria ALEX

Alex-ID: agm003537151 · Space group: R-3m (#166)

Basic Information

Formula
Li9MgGe2
Alex-ID
agm003537151
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.50
ų
Cell a
5.6433
Å
Cell b
5.6433
Å
Cell c
8.2653
Å
α angle
70.04
°
β angle
70.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li9MgGe2
Li
9.00 · 75.0%
Mg
1.00 · 8.3%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2815
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-27.9573
eV
Raw total energy
-27.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3553
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Li17Ge4 Li3Mg2 Li14MgGe4

Computed at

2022-03-18 22:36:45.729647

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: agm003537151).

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 agm003537151
data_agm003537151
_cell_length_a     5.64327
_cell_length_b     5.64327
_cell_length_c     8.26533
_cell_angle_alpha  70.03892
_cell_angle_beta   70.03892
_cell_angle_gamma  60.00000
_cell_volume       209.49814
_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 0.65619 0.65619 0.03142 1.00000
  Li2 Li 0.34381 0.34381 0.96858 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.38482 0.38482 0.29669 1.00000
  Li5 Li 0.93368 0.38482 0.29669 1.00000
  Li6 Li 0.38482 0.93368 0.29669 1.00000
  Li7 Li 0.61518 0.61518 0.70331 1.00000
  Li8 Li 0.61518 0.06632 0.70331 1.00000
  Li9 Li 0.06632 0.61518 0.70331 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.87322 0.87322 0.38035 1.00000
  Ge2 Ge 0.12678 0.12678 0.61965 1.00000
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