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K4MnI8

Alexandria ALEX

Alex-ID: agm097864594 · Space group: Pm (#6)

Basic Information

Formula
K4MnI8
Alex-ID
agm097864594
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
625.97
ų
Cell a
4.6375
Å
Cell b
12.4058
Å
Cell c
11.9926
Å
α angle
65.13
°
β angle
90.03
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MnI8
K
4.00 · 30.8%
Mn
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.9803
eV/atom
Corrected total energy
-38.7234
eV
Raw total energy
-38.7234
eV

Electronic Structure

Indirect band gap
1.7163
eV
Direct band gap
1.7248
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9394
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

KI3 K2MnI4 KI

Computed at

2025-06-16 04:45:55

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: agm097864594).

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 agm097864594
data_agm097864594
_cell_length_a     4.63753
_cell_length_b     12.40583
_cell_length_c     11.99256
_cell_angle_alpha  65.12884
_cell_angle_beta   90.03397
_cell_angle_gamma  89.96790
_cell_volume       625.97011
_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 0.96249 0.85548 0.20591 1.00000
  K2 K 0.95913 0.49360 0.12436 1.00000
  K3 K 0.96045 0.48931 0.54125 1.00000
  K4 K 0.96155 0.09182 0.44476 1.00000
  Mn1 Mn 0.46513 0.02889 0.79878 1.00000
  I1 I 0.46349 0.05845 0.00226 1.00000
  I2 I 0.46066 0.60772 0.27982 1.00000
  I3 I 0.45934 0.64152 0.67090 1.00000
  I4 I 0.46352 0.23455 0.59294 1.00000
  I5 I 0.46225 0.88316 0.42105 1.00000
  I6 I 0.45935 0.26174 0.21602 1.00000
  I7 I 0.45748 0.44819 0.91351 1.00000
  I8 I 0.96515 0.90559 0.78844 1.00000
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