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K2Mn2Se2O

Alexandria ALEX

Alex-ID: agm024981339 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Mn2Se2O
Alex-ID
agm024981339
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.25
ų
Cell a
6.6563
Å
Cell b
6.6563
Å
Cell c
7.6841
Å
α angle
60.65
°
β angle
119.35
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn2Se2O
K
2.00 · 28.6%
Mn
2.00 · 28.6%
Se
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2518
eV/atom
Corrected total energy
-41.2453
eV
Raw total energy
-37.1813
eV

Electronic Structure

Indirect band gap
1.2618
eV
Direct band gap
1.2618
eV
DOS at Fermi level
-0.0001
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

K2Mn2Se2O

Computed at

2025-05-07 18:13:07

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: agm024981339).

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 agm024981339
data_agm024981339
_cell_length_a     6.65631
_cell_length_b     6.65631
_cell_length_c     7.68406
_cell_angle_alpha  60.64880
_cell_angle_beta   119.35120
_cell_angle_gamma  143.03884
_cell_volume       175.24842
_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 0.44708 0.55292 0.69601 1.00000
  K2 K 0.55292 0.44708 0.30399 1.00000
  Mn1 Mn 0.17407 0.82593 0.06917 1.00000
  Mn2 Mn 0.82593 0.17407 0.93083 1.00000
  Se1 Se 0.19089 0.80911 0.73342 1.00000
  Se2 Se 0.80911 0.19089 0.26658 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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