Navigation

HEAS Data Platform · Materials Science Database

LiMo2

Alexandria ALEX

Alex-ID: agm005481871 · Space group: Cmcm (#63)

Basic Information

Formula
LiMo2
Alex-ID
agm005481871
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
97.44
ų
Cell a
8.2106
Å
Cell b
8.2106
Å
Cell c
4.7033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMo2
Li
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3759
eV/atom
Formation energy
0.3759
eV/atom
Corrected total energy
-44.8968
eV
Raw total energy
-44.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2213_spg63

Decomposition

Mo Li

Computed at

2023-03-21 10:31:57.937966

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: agm005481871).

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 agm005481871
data_agm005481871
_cell_length_a     8.21057
_cell_length_b     8.21057
_cell_length_c     4.70329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.10248
_cell_volume       97.43910
_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 0.78381 0.21619 0.75000 1.00000
  Li2 Li 0.21619 0.78381 0.25000 1.00000
  Mo1 Mo 0.11014 0.88986 0.75000 1.00000
  Mo2 Mo 0.45063 0.54937 0.75000 1.00000
  Mo3 Mo 0.54937 0.45063 0.25000 1.00000
  Mo4 Mo 0.88986 0.11014 0.25000 1.00000
Get direct link