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Li5Mo3

Alexandria ALEX

Alex-ID: agm005495235 · Space group: Cmmm (#65)

Basic Information

Formula
Li5Mo3
Alex-ID
agm005495235
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
119.10
ų
Cell a
5.6994
Å
Cell b
5.6994
Å
Cell c
4.2947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mo3
Li
5.00 · 62.5%
Mo
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4303
eV/atom
Formation energy
0.4303
eV/atom
Corrected total energy
-38.6201
eV
Raw total energy
-38.6201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_147_spg65

Decomposition

Mo Li

Computed at

2023-03-19 00:56:45.019146

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: agm005495235).

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 agm005495235
data_agm005495235
_cell_length_a     5.69941
_cell_length_b     5.69941
_cell_length_c     4.29474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.38145
_cell_volume       119.09988
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.74144 0.25856 0.50000 1.00000
  Li5 Li 0.25856 0.74144 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.75987 0.75987 0.50000 1.00000
  Mo3 Mo 0.24013 0.24013 0.50000 1.00000
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