Navigation

HEAS Data Platform · Materials Science Database

KSm2MnO5

Alexandria ALEX

Alex-ID: agm005146005 · Space group: P4/mbm (#127)

Basic Information

Formula
KSm2MnO5
Alex-ID
agm005146005
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
260.58
ų
Cell a
5.8161
Å
Cell b
6.6936
Å
Cell c
6.6936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm2MnO5
K
2.00 · 11.1%
Sm
4.00 · 22.2%
Mn
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-2.9448
eV/atom
Corrected total energy
-142.0259
eV
Raw total energy
-131.6413
eV

Electronic Structure

Indirect band gap
1.7223
eV
Direct band gap
1.7223
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9939
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

KMnO2 Sm2O3

Computed at

2023-01-17 12:33:51.429989

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: agm005146005).

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 agm005146005
data_agm005146005
_cell_length_a     5.81608
_cell_length_b     6.69358
_cell_length_c     6.69358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.58369
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.67863 0.17863 1.00000
  Sm2 Sm 0.50000 0.17863 0.32137 1.00000
  Sm3 Sm 0.50000 0.82137 0.67863 1.00000
  Sm4 Sm 0.50000 0.32137 0.82137 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24362 0.13436 0.63436 1.00000
  O4 O 0.24362 0.86564 0.36564 1.00000
  O5 O 0.24362 0.36564 0.13436 1.00000
  O6 O 0.24362 0.63436 0.86564 1.00000
  O7 O 0.75638 0.13436 0.63436 1.00000
  O8 O 0.75638 0.63436 0.86564 1.00000
  O9 O 0.75638 0.86564 0.36564 1.00000
  O10 O 0.75638 0.36564 0.13436 1.00000
Get direct link