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K3Mn3O8

Alexandria ALEX

Alex-ID: agm008519166 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
K3Mn3O8
Alex-ID
agm008519166
Elements
3
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
795.47
ų
Cell a
9.2656
Å
Cell b
9.2656
Å
Cell c
9.2656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mn3O8
K
12.00 · 21.4%
Mn
12.00 · 21.4%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-1.7870
eV/atom
Corrected total energy
-381.9957
eV
Raw total energy
-339.3522
eV

Electronic Structure

Indirect band gap
0.0007
eV
Direct band gap
0.0007
eV
DOS at Fermi level
44.8234
Total magnetisation
31.9997
μB

Additional Information

Prototype ID

A3B3C8_12_spg212

Decomposition

KMn4O8 K3MnO4 KO4

Computed at

2024-08-07 05:01:04.296056

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: agm008519166).

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 agm008519166
data_agm008519166
_cell_length_a     9.26561
_cell_length_b     9.26561
_cell_length_c     9.26561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       795.46714
_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 0.52752 0.52752 0.52752 1.00000
  K2 K 0.62500 0.37500 0.87500 1.00000
  K3 K 0.72248 0.72248 0.72248 1.00000
  K4 K 0.77752 0.27752 0.22248 1.00000
  K5 K 0.87500 0.62500 0.37500 1.00000
  K6 K 0.97248 0.47248 0.02752 1.00000
  K7 K 0.02752 0.97248 0.47248 1.00000
  K8 K 0.12500 0.12500 0.12500 1.00000
  K9 K 0.22248 0.77752 0.27752 1.00000
  K10 K 0.27752 0.22248 0.77752 1.00000
  K11 K 0.37500 0.87500 0.62500 1.00000
  K12 K 0.47248 0.02752 0.97248 1.00000
  Mn1 Mn 0.58408 0.66592 0.12500 1.00000
  Mn2 Mn 0.62500 0.91592 0.33408 1.00000
  Mn3 Mn 0.66592 0.12500 0.58408 1.00000
  Mn4 Mn 0.83408 0.87500 0.08408 1.00000
  Mn5 Mn 0.87500 0.08408 0.83408 1.00000
  Mn6 Mn 0.91592 0.33408 0.62500 1.00000
  Mn7 Mn 0.08408 0.83408 0.87500 1.00000
  Mn8 Mn 0.12500 0.58408 0.66592 1.00000
  Mn9 Mn 0.16592 0.37500 0.41592 1.00000
  Mn10 Mn 0.33408 0.62500 0.91592 1.00000
  Mn11 Mn 0.37500 0.41592 0.16592 1.00000
  Mn12 Mn 0.41592 0.16592 0.37500 1.00000
  O1 O 0.53690 0.65633 0.92049 1.00000
  O2 O 0.57951 0.46310 0.15633 1.00000
  O3 O 0.62923 0.12923 0.37077 1.00000
  O4 O 0.65633 0.92049 0.53690 1.00000
  O5 O 0.59367 0.71310 0.32951 1.00000
  O6 O 0.62077 0.87923 0.12077 1.00000
  O7 O 0.67049 0.09367 0.78690 1.00000
  O8 O 0.71310 0.32951 0.59367 1.00000
  O9 O 0.78690 0.67049 0.09367 1.00000
  O10 O 0.82951 0.90633 0.28690 1.00000
  O11 O 0.87923 0.12077 0.62077 1.00000
  O12 O 0.90633 0.28690 0.82951 1.00000
  O13 O 0.84367 0.07951 0.03690 1.00000
  O14 O 0.87077 0.87077 0.87077 1.00000
  O15 O 0.92049 0.53690 0.65633 1.00000
  O16 O 0.96310 0.34367 0.42049 1.00000
  O17 O 0.03690 0.84367 0.07951 1.00000
  O18 O 0.07951 0.03690 0.84367 1.00000
  O19 O 0.12923 0.37077 0.62923 1.00000
  O20 O 0.15633 0.57951 0.46310 1.00000
  O21 O 0.09367 0.78690 0.67049 1.00000
  O22 O 0.12077 0.62077 0.87923 1.00000
  O23 O 0.17049 0.40633 0.21310 1.00000
  O24 O 0.21310 0.17049 0.40633 1.00000
  O25 O 0.28690 0.82951 0.90633 1.00000
  O26 O 0.32951 0.59367 0.71310 1.00000
  O27 O 0.37923 0.37923 0.37923 1.00000
  O28 O 0.40633 0.21310 0.17049 1.00000
  O29 O 0.34367 0.42049 0.96310 1.00000
  O30 O 0.37077 0.62923 0.12923 1.00000
  O31 O 0.42049 0.96310 0.34367 1.00000
  O32 O 0.46310 0.15633 0.57951 1.00000
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