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K2LiMnF5

Alexandria ALEX

Alex-ID: agm005152142 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2LiMnF5
Alex-ID
agm005152142
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
283.43
ų
Cell a
3.4234
Å
Cell b
7.5596
Å
Cell c
11.2440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiMnF5
K
4.00 · 22.2%
Li
2.00 · 11.1%
Mn
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-3.0166
eV/atom
Corrected total energy
-95.0792
eV
Raw total energy
-91.7175
eV

Electronic Structure

Indirect band gap
3.8908
eV
Direct band gap
4.0852
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

K2MnF4 LiF

Computed at

2023-01-09 12:34:56.207723

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: agm005152142).

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 agm005152142
data_agm005152142
_cell_length_a     3.42338
_cell_length_b     7.55964
_cell_length_c     11.24395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.08669
_cell_volume       283.43113
_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 0.86708 0.73416 0.81880 1.00000
  K2 K 0.09464 0.18928 0.67079 1.00000
  K3 K 0.13292 0.26584 0.31880 1.00000
  K4 K 0.90536 0.81072 0.17079 1.00000
  Li1 Li 0.55431 0.10861 0.93907 1.00000
  Li2 Li 0.44569 0.89139 0.43907 1.00000
  Mn1 Mn 0.79428 0.58856 0.52550 1.00000
  Mn2 Mn 0.20572 0.41144 0.02550 1.00000
  F1 F 0.34519 0.69039 0.00443 1.00000
  F2 F 0.68694 0.37388 0.90356 1.00000
  F3 F 0.49985 0.99971 0.79359 1.00000
  F4 F 0.28808 0.57616 0.64851 1.00000
  F5 F 0.93995 0.87990 0.51972 1.00000
  F6 F 0.65481 0.30961 0.50443 1.00000
  F7 F 0.31306 0.62612 0.40356 1.00000
  F8 F 0.50015 0.00029 0.29359 1.00000
  F9 F 0.71192 0.42384 0.14851 1.00000
  F10 F 0.06005 0.12010 0.01972 1.00000
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