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LiMoCl2

Alexandria ALEX

Alex-ID: agm002848992 · Space group: I-42d (#122)

Basic Information

Formula
LiMoCl2
Alex-ID
agm002848992
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
164.80
ų
Cell a
5.7562
Å
Cell b
5.7562
Å
Cell c
6.4268
Å
α angle
63.40
°
β angle
63.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMoCl2
Mo
2.00 · 25.0%
Li
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0967
eV/atom
Formation energy
-0.4670
eV/atom
Corrected total energy
-34.2409
eV
Raw total energy
-34.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
4.1504
Total magnetisation
4.2108
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

LiMo6Cl13 Mo LiCl

Computed at

2016-01-25 14:28:13

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: agm002848992).

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 agm002848992
data_agm002848992
_cell_length_a     5.75621
_cell_length_b     5.75621
_cell_length_c     6.42680
_cell_angle_alpha  63.39557
_cell_angle_beta   63.39557
_cell_angle_gamma  90.00000
_cell_volume       164.79536
_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 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.60056 0.12500 0.25000 1.00000
  Cl2 Cl 0.14944 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.39944 0.75000 1.00000
  Cl4 Cl 0.87500 0.85056 0.75000 1.00000
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