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HEAS Data Platform · Materials Science Database

KMnSnO4

Alexandria ALEX

Alex-ID: agm064533729 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KMnSnO4
Alex-ID
agm064533729
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
222.05
ų
Cell a
5.3752
Å
Cell b
6.3956
Å
Cell c
6.7489
Å
α angle
104.80
°
β angle
96.40
°
γ angle
93.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnSnO4
K
2.00 · 14.3%
Mn
2.00 · 14.3%
Sn
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0661
eV/atom
Corrected total energy
-97.1408
eV
Raw total energy
-88.1607
eV

Electronic Structure

Indirect band gap
1.2710
eV
Direct band gap
1.3590
eV
DOS at Fermi level
-0.0007
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_550_spg11

Decomposition

KMnSnO4

Computed at

2025-03-12 08:39:52

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: agm064533729).

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 agm064533729
data_agm064533729
_cell_length_a     5.37516
_cell_length_b     6.39560
_cell_length_c     6.74893
_cell_angle_alpha  104.80014
_cell_angle_beta   96.39619
_cell_angle_gamma  93.22581
_cell_volume       222.04823
_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 0.20132 0.75967 0.00769 1.00000
  K2 K 0.79868 0.24033 0.99231 1.00000
  Mn1 Mn 0.74301 0.12218 0.48637 1.00000
  Mn2 Mn 0.25699 0.87782 0.51363 1.00000
  Sn1 Sn 0.24818 0.36787 0.49085 1.00000
  Sn2 Sn 0.75182 0.63213 0.50915 1.00000
  O1 O 0.02668 0.08817 0.32505 1.00000
  O2 O 0.06604 0.59378 0.34241 1.00000
  O3 O 0.97332 0.91183 0.67495 1.00000
  O4 O 0.93396 0.40622 0.65759 1.00000
  O5 O 0.44807 0.16170 0.64597 1.00000
  O6 O 0.55193 0.83830 0.35403 1.00000
  O7 O 0.54816 0.34759 0.32011 1.00000
  O8 O 0.45184 0.65241 0.67989 1.00000
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