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LiMn3Cl8

Alexandria ALEX

Alex-ID: agm006007166 · Space group: C2/m (#12)

Basic Information

Formula
LiMn3Cl8
Alex-ID
agm006007166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.40
ų
Cell a
7.2034
Å
Cell b
7.3739
Å
Cell c
7.6042
Å
α angle
117.41
°
β angle
90.00
°
γ angle
119.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn3Cl8
Li
1.00 · 8.3%
Mn
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.5605
eV/atom
Corrected total energy
-58.1798
eV
Raw total energy
-58.1798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
7.4901
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

LiMnCl4 MnCl2

Computed at

2023-09-08 09:23:26.142870

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: agm006007166).

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 agm006007166
data_agm006007166
_cell_length_a     7.20337
_cell_length_b     7.37388
_cell_length_c     7.60417
_cell_angle_alpha  117.41177
_cell_angle_beta   89.99997
_cell_angle_gamma  119.23801
_cell_volume       299.40399
_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
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.25674 0.51347 0.77419 1.00000
  Cl2 Cl 0.74326 0.48653 0.22581 1.00000
  Cl3 Cl 0.28019 0.02825 0.79334 1.00000
  Cl4 Cl 0.74806 0.02825 0.79334 1.00000
  Cl5 Cl 0.76204 0.52408 0.79308 1.00000
  Cl6 Cl 0.23796 0.47592 0.20692 1.00000
  Cl7 Cl 0.25194 0.97175 0.20666 1.00000
  Cl8 Cl 0.71981 0.97175 0.20666 1.00000
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