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K3MnSe3

Alexandria ALEX

Alex-ID: agm047245233 · Space group: C2/m (#12)

Basic Information

Formula
K3MnSe3
Alex-ID
agm047245233
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
461.89
ų
Cell a
8.0700
Å
Cell b
8.0700
Å
Cell c
7.8807
Å
α angle
83.69
°
β angle
96.31
°
γ angle
66.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MnSe3
K
6.00 · 42.9%
Mn
2.00 · 14.3%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.9449
eV/atom
Corrected total energy
-59.1245
eV
Raw total energy
-59.1245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
6.0305
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C3_60_spg12

Decomposition

K3MnSe3

Computed at

2025-01-02 14:47:39

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: agm047245233).

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 agm047245233
data_agm047245233
_cell_length_a     8.07001
_cell_length_b     8.07001
_cell_length_c     7.88072
_cell_angle_alpha  83.69298
_cell_angle_beta   96.30702
_cell_angle_gamma  66.70563
_cell_volume       461.89067
_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 0.39170 0.60830 0.14709 1.00000
  K2 K 0.17605 0.17605 0.00000 1.00000
  K3 K 0.82395 0.82395 0.00000 1.00000
  K4 K 0.24300 0.24300 0.50000 1.00000
  K5 K 0.75700 0.75700 0.50000 1.00000
  K6 K 0.60830 0.39170 0.85291 1.00000
  Mn1 Mn 0.16983 0.83017 0.64748 1.00000
  Mn2 Mn 0.83017 0.16983 0.35252 1.00000
  Se1 Se 0.10233 0.89767 0.32813 1.00000
  Se2 Se 0.44411 0.84743 0.77706 1.00000
  Se3 Se 0.15257 0.55589 0.77706 1.00000
  Se4 Se 0.55589 0.15257 0.22294 1.00000
  Se5 Se 0.84743 0.44411 0.22294 1.00000
  Se6 Se 0.89767 0.10233 0.67187 1.00000
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