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LiMnCuCl6

Alexandria ALEX

Alex-ID: agm005102422 · Space group: P4_2nm (#102)

Basic Information

Formula
LiMnCuCl6
Alex-ID
agm005102422
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
430.61
ų
Cell a
6.5001
Å
Cell b
6.5001
Å
Cell c
10.1918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnCuCl6
Li
2.00 · 11.1%
Mn
2.00 · 11.1%
Cu
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-1.3501
eV/atom
Corrected total energy
-69.8346
eV
Raw total energy
-69.8346
eV

Electronic Structure

Indirect band gap
0.3910
eV
Direct band gap
0.3972
eV
DOS at Fermi level
0.3438
Total magnetisation
10.0577
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

LiMnCl4 CuCl2

Computed at

2022-08-07 21:44:01.196602

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: agm005102422).

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 agm005102422
data_agm005102422
_cell_length_a     6.50007
_cell_length_b     6.50007
_cell_length_c     10.19181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.61276
_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 0.50000 0.50000 0.83782 1.00000
  Li2 Li 0.00000 0.00000 0.33782 1.00000
  Mn1 Mn 0.50000 0.50000 0.50430 1.00000
  Mn2 Mn 0.00000 0.00000 0.00430 1.00000
  Cu1 Cu 0.50000 0.50000 0.16193 1.00000
  Cu2 Cu 0.00000 0.00000 0.66193 1.00000
  Cl1 Cl 0.17874 0.82126 0.50751 1.00000
  Cl2 Cl 0.82126 0.17874 0.50751 1.00000
  Cl3 Cl 0.32126 0.32126 0.00751 1.00000
  Cl4 Cl 0.67874 0.67874 0.00751 1.00000
  Cl5 Cl 0.17433 0.82567 0.15604 1.00000
  Cl6 Cl 0.82567 0.17433 0.15604 1.00000
  Cl7 Cl 0.32567 0.32567 0.65604 1.00000
  Cl8 Cl 0.67433 0.67433 0.65604 1.00000
  Cl9 Cl 0.83358 0.16642 0.83443 1.00000
  Cl10 Cl 0.16642 0.83358 0.83443 1.00000
  Cl11 Cl 0.66642 0.66642 0.33443 1.00000
  Cl12 Cl 0.33358 0.33358 0.33443 1.00000
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