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KMn4O8

Alexandria ALEX

Alex-ID: agm005263192 · Space group: P1 (#1)

Basic Information

Formula
KMn4O8
Alex-ID
agm005263192
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.45
ų
Cell a
4.9732
Å
Cell b
5.4808
Å
Cell c
7.1297
Å
α angle
80.66
°
β angle
91.16
°
γ angle
115.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn4O8
K
1.00 · 7.7%
Mn
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
-1.7543
eV/atom
Corrected total energy
-100.2517
eV
Raw total energy
-87.9100
eV

Electronic Structure

Indirect band gap
0.3829
eV
Direct band gap
0.3829
eV
DOS at Fermi level
0.5504
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB4C8_131_spg1

Decomposition

KMn4O8

Computed at

2023-05-06 14:57:17.671431

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: agm005263192).

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 agm005263192
data_agm005263192
_cell_length_a     4.97323
_cell_length_b     5.48079
_cell_length_c     7.12970
_cell_angle_alpha  80.66207
_cell_angle_beta   91.16188
_cell_angle_gamma  115.74216
_cell_volume       172.45435
_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 0.80801 0.48328 0.57268 1.00000
  Mn1 Mn 0.05233 0.15619 0.11876 1.00000
  Mn2 Mn 0.48102 0.99687 0.31541 1.00000
  Mn3 Mn 0.79696 0.64737 0.04178 1.00000
  Mn4 Mn 0.37083 0.81922 0.84516 1.00000
  O1 O 0.10999 0.98830 0.89852 1.00000
  O2 O 0.38129 0.89863 0.56935 1.00000
  O3 O 0.56615 0.59873 0.83276 1.00000
  O4 O 0.05331 0.81614 0.25037 1.00000
  O5 O 0.88827 0.19064 0.34077 1.00000
  O6 O 0.62449 0.91350 0.08317 1.00000
  O7 O 0.01908 0.47085 0.96598 1.00000
  O8 O 0.46171 0.32838 0.19673 1.00000
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