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KMn2In2Cl7

Alexandria ALEX

Alex-ID: agm033240276 · Space group: R32 (#155)

Basic Information

Formula
KMn2In2Cl7
Alex-ID
agm033240276
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
430.66
ų
Cell a
10.9499
Å
Cell b
10.9499
Å
Cell c
10.9499
Å
α angle
37.22
°
β angle
37.22
°
γ angle
37.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn2In2Cl7
K
1.00 · 8.3%
Mn
2.00 · 16.7%
In
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.4787
eV/atom
Corrected total energy
-51.5024
eV
Raw total energy
-51.5024
eV

Electronic Structure

Indirect band gap
2.4444
eV
Direct band gap
2.4516
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9996
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

MnInCl3 K2MnCl4 InCl

Computed at

2024-11-01 17:14:43.057724

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: agm033240276).

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 agm033240276
data_agm033240276
_cell_length_a     10.94992
_cell_length_b     10.94992
_cell_length_c     10.94992
_cell_angle_alpha  37.22395
_cell_angle_beta   37.22395
_cell_angle_gamma  37.22395
_cell_volume       430.66219
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.92067 0.92067 0.92067 1.00000
  Mn2 Mn 0.07933 0.07933 0.07933 1.00000
  In1 In 0.70685 0.70685 0.70685 1.00000
  In2 In 0.29315 0.29315 0.29315 1.00000
  Cl1 Cl 0.56699 0.92282 0.21202 1.00000
  Cl2 Cl 0.92282 0.21202 0.56699 1.00000
  Cl3 Cl 0.21202 0.56699 0.92282 1.00000
  Cl4 Cl 0.78798 0.07718 0.43301 1.00000
  Cl5 Cl 0.07718 0.43301 0.78798 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  Cl7 Cl 0.43301 0.78798 0.07718 1.00000
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