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K4MnO8

Alexandria ALEX

Alex-ID: agm097687464 · Space group: Cm (#8)

Basic Information

Formula
K4MnO8
Alex-ID
agm097687464
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
250.88
ų
Cell a
4.4930
Å
Cell b
8.0171
Å
Cell c
8.1060
Å
α angle
59.68
°
β angle
90.00
°
γ angle
94.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MnO8
K
4.00 · 30.8%
Mn
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-1.3373
eV/atom
Corrected total energy
-70.6292
eV
Raw total energy
-63.3300
eV

Electronic Structure

Indirect band gap
0.2454
eV
Direct band gap
0.2641
eV
DOS at Fermi level
4.1743
Total magnetisation
4.9552
μB

Additional Information

Prototype ID

AB4C8_2024_spg8

Decomposition

K3MnO4 KO4

Computed at

2025-06-22 10:33:48

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: agm097687464).

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 agm097687464
data_agm097687464
_cell_length_a     4.49301
_cell_length_b     8.01709
_cell_length_c     8.10602
_cell_angle_alpha  59.68028
_cell_angle_beta   89.99728
_cell_angle_gamma  94.76121
_cell_volume       250.87999
_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 0.99567 0.07577 0.83343 1.00000
  K2 K 0.45445 0.58341 0.86167 1.00000
  K3 K 0.87354 0.52489 0.39118 1.00000
  K4 K 0.99691 0.07566 0.39884 1.00000
  Mn1 Mn 0.44057 0.90944 0.19905 1.00000
  O1 O 0.51760 0.17922 0.15631 1.00000
  O2 O 0.29552 0.75467 0.08942 1.00000
  O3 O 0.29589 0.75499 0.46342 1.00000
  O4 O 0.35297 0.29621 0.50632 1.00000
  O5 O 0.62852 0.76524 0.48255 1.00000
  O6 O 0.50539 0.13577 0.58614 1.00000
  O7 O 0.51494 0.17948 0.97207 1.00000
  O8 O 0.62804 0.76524 0.05959 1.00000
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