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Li2MnCl6

Alexandria ALEX

Alex-ID: agm045946887 · Space group: P-31m (#162)

Basic Information

Formula
Li2MnCl6
Alex-ID
agm045946887
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
219.25
ų
Cell a
6.2081
Å
Cell b
6.2081
Å
Cell c
6.5688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnCl6
Li
2.00 · 22.2%
Mn
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6798
eV/atom
Corrected total energy
-35.6381
eV
Raw total energy
-35.6381
eV

Electronic Structure

Indirect band gap
1.6707
eV
Direct band gap
1.7224
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0455
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

Li2MnCl6

Computed at

2025-02-02 08:37:45

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: agm045946887).

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 agm045946887
data_agm045946887
_cell_length_a     6.20810
_cell_length_b     6.20810
_cell_length_c     6.56885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.24853
_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 0.33333 0.66667 0.50000 1.00000
  Li2 Li 0.66667 0.33333 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.69873 0.29799 1.00000
  Cl2 Cl 0.69873 0.00000 0.29799 1.00000
  Cl3 Cl 0.30127 0.30127 0.29799 1.00000
  Cl4 Cl 0.00000 0.30127 0.70201 1.00000
  Cl5 Cl 0.30127 0.00000 0.70201 1.00000
  Cl6 Cl 0.69873 0.69873 0.70201 1.00000
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