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K5Mn2Se5

Alexandria ALEX

Alex-ID: agm005647050 · Space group: C2/m (#12)

Basic Information

Formula
K5Mn2Se5
Alex-ID
agm005647050
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.71
ų
Cell a
4.2754
Å
Cell b
7.7808
Å
Cell c
12.5897
Å
α angle
63.79
°
β angle
80.22
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Mn2Se5
K
5.00 · 41.7%
Mn
2.00 · 16.7%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.8832
eV/atom
Corrected total energy
-51.9013
eV
Raw total energy
-51.9013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.1039
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

K3MnSe3 K2MnSe2

Computed at

2023-06-19 01:02:30.165497

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: agm005647050).

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 agm005647050
data_agm005647050
_cell_length_a     4.27541
_cell_length_b     7.78076
_cell_length_c     12.58970
_cell_angle_alpha  63.78687
_cell_angle_beta   80.21803
_cell_angle_gamma  74.05344
_cell_volume       360.70582
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.34597 0.21179 0.09633 1.00000
  K3 K 0.22197 0.18037 0.37581 1.00000
  K4 K 0.77803 0.81963 0.62419 1.00000
  K5 K 0.65403 0.78821 0.90367 1.00000
  Mn1 Mn 0.96426 0.27223 0.79835 1.00000
  Mn2 Mn 0.03574 0.72777 0.20165 1.00000
  Se1 Se 0.89181 0.86888 0.34777 1.00000
  Se2 Se 0.37011 0.46754 0.79165 1.00000
  Se3 Se 0.62989 0.53246 0.20835 1.00000
  Se4 Se 0.10819 0.13112 0.65223 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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