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K2MnSe9

Alexandria ALEX

Alex-ID: agm101856004 · Space group: C2 (#5)

Basic Information

Formula
K2MnSe9
Alex-ID
agm101856004
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
344.50
ų
Cell a
5.0166
Å
Cell b
9.4766
Å
Cell c
9.4776
Å
α angle
128.76
°
β angle
79.82
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnSe9
K
2.00 · 16.7%
Mn
1.00 · 8.3%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.3964
eV/atom
Corrected total energy
-47.5466
eV
Raw total energy
-47.5466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
1.6859
Total magnetisation
2.8097
μB

Additional Information

Prototype ID

AB2C9_288_spg12

Decomposition

K2Se5 MnSe2 Se

Computed at

2025-05-19 20:28:56

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: agm101856004).

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 agm101856004
data_agm101856004
_cell_length_a     5.01656
_cell_length_b     9.47662
_cell_length_c     9.47760
_cell_angle_alpha  128.76289
_cell_angle_beta   79.81686
_cell_angle_gamma  100.18944
_cell_volume       344.50213
_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 0.36948 0.73780 0.34925 1.00000
  K2 K 0.46436 0.34922 0.73776 1.00000
  Mn1 Mn 0.91637 0.98269 0.98274 1.00000
  Se1 Se 0.53290 0.82148 0.04380 1.00000
  Se2 Se 0.89044 0.47344 0.06203 1.00000
  Se3 Se 0.91686 0.44350 0.44347 1.00000
  Se4 Se 0.70956 0.29841 0.16032 1.00000
  Se5 Se 0.29998 0.04388 0.82168 1.00000
  Se6 Se 0.12389 0.16025 0.29823 1.00000
  Se7 Se 0.10874 0.72223 0.90494 1.00000
  Se8 Se 0.94335 0.06211 0.47341 1.00000
  Se9 Se 0.72407 0.90499 0.72237 1.00000
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