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KMnSiO4

Alexandria ALEX

Alex-ID: agm005049201 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KMnSiO4
Alex-ID
agm005049201
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
196.80
ų
Cell a
5.1601
Å
Cell b
5.5934
Å
Cell c
7.7202
Å
α angle
90.00
°
β angle
117.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnSiO4
K
2.00 · 14.3%
Mn
2.00 · 14.3%
Si
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-2.4624
eV/atom
Corrected total energy
-105.5289
eV
Raw total energy
-96.5489
eV

Electronic Structure

Indirect band gap
0.2961
eV
Direct band gap
0.3512
eV
DOS at Fermi level
0.5322
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_564_spg11

Decomposition

KMn2O4 Mn7SiO12 K2Si2O5

Computed at

2022-07-16 07:55:10.603174

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: agm005049201).

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 agm005049201
data_agm005049201
_cell_length_a     5.16012
_cell_length_b     5.59338
_cell_length_c     7.72024
_cell_angle_alpha  90.00000
_cell_angle_beta   117.96754
_cell_angle_gamma  90.00000
_cell_volume       196.80220
_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 0.54602 0.75000 0.90506 1.00000
  K2 K 0.45398 0.25000 0.09494 1.00000
  Mn1 Mn 0.77409 0.75000 0.46550 1.00000
  Mn2 Mn 0.22591 0.25000 0.53450 1.00000
  Si1 Si 0.20176 0.75000 0.33997 1.00000
  Si2 Si 0.79824 0.25000 0.66003 1.00000
  O1 O 0.01518 0.47636 0.67864 1.00000
  O2 O 0.98482 0.97636 0.32136 1.00000
  O3 O 0.98482 0.52364 0.32136 1.00000
  O4 O 0.01518 0.02364 0.67864 1.00000
  O5 O 0.38245 0.75000 0.21126 1.00000
  O6 O 0.61755 0.25000 0.78874 1.00000
  O7 O 0.49379 0.75000 0.56063 1.00000
  O8 O 0.50621 0.25000 0.43937 1.00000
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