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K2MnCl4

Alexandria ALEX

Alex-ID: agm096705451 · Space group: Pm (#6)

Basic Information

Formula
K2MnCl4
Alex-ID
agm096705451
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
227.33
ų
Cell a
4.2721
Å
Cell b
7.2429
Å
Cell c
7.8417
Å
α angle
69.54
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnCl4
K
2.00 · 28.6%
Mn
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-1.9001
eV/atom
Corrected total energy
-29.6900
eV
Raw total energy
-29.6900
eV

Electronic Structure

Indirect band gap
2.0533
eV
Direct band gap
2.0566
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4_134_spg38

Decomposition

K2MnCl4

Computed at

2025-04-10 16:00:27

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: agm096705451).

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 agm096705451
data_agm096705451
_cell_length_a     4.27214
_cell_length_b     7.24290
_cell_length_c     7.84169
_cell_angle_alpha  69.53896
_cell_angle_beta   90.01889
_cell_angle_gamma  90.00372
_cell_volume       227.33470
_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
  K1 K 0.64336 0.00432 0.97283 1.00000
  K2 K 0.64284 0.83631 0.47365 1.00000
  Mn1 Mn 0.14234 0.51227 0.00529 1.00000
  Cl1 Cl 0.64265 0.46442 0.85534 1.00000
  Cl2 Cl 0.14347 0.16375 0.19928 1.00000
  Cl3 Cl 0.14306 0.86323 0.75678 1.00000
  Cl4 Cl 0.14229 0.65569 0.23683 1.00000
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