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K3(MnI4)2

Alexandria ALEX

Alex-ID: agm005606987 · Space group: R-3m (#166)

Basic Information

Formula
K3(MnI4)2
Alex-ID
agm005606987
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
584.71
ų
Cell a
8.1771
Å
Cell b
8.1771
Å
Cell c
11.1467
Å
α angle
68.48
°
β angle
68.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(MnI4)2
K
3.00 · 23.1%
Mn
2.00 · 15.4%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.8449
eV/atom
Corrected total energy
-45.0307
eV
Raw total energy
-45.0307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3164
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

K2MnI4 MnI2 I

Computed at

2023-06-16 00:49:28.620625

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: agm005606987).

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 agm005606987
data_agm005606987
_cell_length_a     8.17710
_cell_length_b     8.17710
_cell_length_c     11.14666
_cell_angle_alpha  68.48185
_cell_angle_beta   68.48185
_cell_angle_gamma  59.99999
_cell_volume       584.71407
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.20345 0.20345 0.38966 1.00000
  K3 K 0.79655 0.79655 0.61034 1.00000
  Mn1 Mn 0.40370 0.40370 0.78891 1.00000
  Mn2 Mn 0.59630 0.59630 0.21109 1.00000
  I1 I 0.31723 0.31723 0.04831 1.00000
  I2 I 0.68277 0.68277 0.95169 1.00000
  I3 I 0.26177 0.78252 0.69393 1.00000
  I4 I 0.78252 0.26177 0.69393 1.00000
  I5 I 0.26177 0.26177 0.69393 1.00000
  I6 I 0.21748 0.73823 0.30607 1.00000
  I7 I 0.73823 0.21748 0.30607 1.00000
  I8 I 0.73823 0.73823 0.30607 1.00000
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