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K4LiMn4O8

Alexandria ALEX

Alex-ID: agm005257550 · Space group: Pm (#6)

Basic Information

Formula
K4LiMn4O8
Alex-ID
agm005257550
Elements
4
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
265.00
ų
Cell a
3.0178
Å
Cell b
6.6005
Å
Cell c
13.3041
Å
α angle
89.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4LiMn4O8
K
4.00 · 23.5%
Li
1.00 · 5.9%
Mn
4.00 · 23.5%
O
8.00 · 47.1%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-1.7499
eV/atom
Corrected total energy
-112.4153
eV
Raw total energy
-100.0736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1396
eV
DOS at Fermi level
2.2279
Total magnetisation
5.2548
μB

Additional Information

Prototype ID

AB4C4D8_10_spg6

Decomposition

KMnO2 KLiMnO2

Computed at

2023-05-07 14:06:30.996749

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: agm005257550).

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 agm005257550
data_agm005257550
_cell_length_a     3.01778
_cell_length_b     6.60048
_cell_length_c     13.30412
_cell_angle_alpha  89.76590
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.99985
_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 0.61434 0.14813 1.00000
  K2 K 0.50000 0.94863 0.69807 1.00000
  K3 K 0.00000 0.39637 0.84416 1.00000
  K4 K 0.00000 0.09198 0.31928 1.00000
  Li1 Li 0.50000 0.80884 0.50224 1.00000
  Mn1 Mn 0.50000 0.11818 0.08701 1.00000
  Mn2 Mn 0.00000 0.89320 0.92143 1.00000
  Mn3 Mn 0.00000 0.57337 0.39731 1.00000
  Mn4 Mn 0.50000 0.41095 0.58048 1.00000
  O1 O 0.00000 0.29288 0.12668 1.00000
  O2 O 0.50000 0.71618 0.88465 1.00000
  O3 O 0.50000 0.75669 0.36109 1.00000
  O4 O 0.00000 0.25263 0.64530 1.00000
  O5 O 0.00000 0.91685 0.08433 1.00000
  O6 O 0.50000 0.09432 0.92108 1.00000
  O7 O 0.00000 0.67087 0.54805 1.00000
  O8 O 0.50000 0.38125 0.41029 1.00000
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