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LiGe3Mo

Alexandria ALEX

Alex-ID: agm002516632 · Space group: Pm-3m (#221)

Basic Information

Formula
LiGe3Mo
Alex-ID
agm002516632
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
91.19
ų
Cell a
4.5010
Å
Cell b
4.5010
Å
Cell c
4.5010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGe3Mo
Mo
1.00 · 20.0%
Ge
3.00 · 60.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
1.1118
eV/atom
Formation energy
0.8881
eV/atom
Corrected total energy
-22.1563
eV
Raw total energy
-22.1563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9553
Total magnetisation
3.3010
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ge2Mo LiGe

Computed at

2015-12-14 14:18:31

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: agm002516632).

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 agm002516632
data_agm002516632
_cell_length_a     4.50103
_cell_length_b     4.50103
_cell_length_c     4.50103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.18768
_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
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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