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KLiMnSe3

Alexandria ALEX

Alex-ID: agm005033859 · Space group: P2_1/m (#11)

Basic Information

Formula
KLiMnSe3
Alex-ID
agm005033859
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
282.36
ų
Cell a
3.8485
Å
Cell b
8.1452
Å
Cell c
9.7344
Å
α angle
112.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiMnSe3
K
2.00 · 16.7%
Li
2.00 · 16.7%
Mn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.8204
eV/atom
Corrected total energy
-55.1592
eV
Raw total energy
-55.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2040
eV
DOS at Fermi level
1.1822
Total magnetisation
6.0104
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

KSe K(MnSe2)4 KLiSe Li2Se

Computed at

2022-07-06 00:15:40.102683

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: agm005033859).

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 agm005033859
data_agm005033859
_cell_length_a     3.84848
_cell_length_b     8.14521
_cell_length_c     9.73445
_cell_angle_alpha  112.27847
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.36437
_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 0.75000 0.74134 0.70701 1.00000
  K2 K 0.25000 0.25866 0.29299 1.00000
  Li1 Li 0.25000 0.07781 0.60443 1.00000
  Li2 Li 0.75000 0.92219 0.39557 1.00000
  Mn1 Mn 0.25000 0.68175 0.15168 1.00000
  Mn2 Mn 0.75000 0.31825 0.84832 1.00000
  Se1 Se 0.25000 0.74626 0.42352 1.00000
  Se2 Se 0.75000 0.87587 0.12913 1.00000
  Se3 Se 0.75000 0.46726 0.12433 1.00000
  Se4 Se 0.75000 0.25374 0.57648 1.00000
  Se5 Se 0.25000 0.53274 0.87567 1.00000
  Se6 Se 0.25000 0.12413 0.87087 1.00000
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