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Li2MnCl4

Alexandria ALEX

Alex-ID: agm005223748 · Space group: Imma (#74)

Basic Information

Formula
Li2MnCl4
Alex-ID
agm005223748
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
294.02
ų
Cell a
7.4538
Å
Cell b
7.4538
Å
Cell c
7.4538
Å
α angle
120.21
°
β angle
119.24
°
γ angle
90.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnCl4
Li
4.00 · 28.6%
Mn
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.8428
eV/atom
Corrected total energy
-61.8249
eV
Raw total energy
-61.8249
eV

Electronic Structure

Indirect band gap
1.8809
eV
Direct band gap
1.8809
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

MnCl2 LiCl

Computed at

2023-05-06 15:36:11.959323

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: agm005223748).

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 agm005223748
data_agm005223748
_cell_length_a     7.45376
_cell_length_b     7.45376
_cell_length_c     7.45376
_cell_angle_alpha  120.20512
_cell_angle_beta   119.23962
_cell_angle_gamma  90.48356
_cell_volume       294.01927
_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 0.11004 0.36004 0.75000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.88996 0.63996 0.25000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25103 0.76376 0.01274 1.00000
  Cl2 Cl 0.25103 0.23829 0.48726 1.00000
  Cl3 Cl 0.25339 0.23740 0.01600 1.00000
  Cl4 Cl 0.72140 0.23740 0.48400 1.00000
  Cl5 Cl 0.27860 0.76260 0.51600 1.00000
  Cl6 Cl 0.74661 0.76260 0.98400 1.00000
  Cl7 Cl 0.74897 0.76171 0.51274 1.00000
  Cl8 Cl 0.74897 0.23624 0.98726 1.00000
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