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KLi2MnF8

Alexandria ALEX

Alex-ID: agm004885482 · Space group: P-1 (#2)

Basic Information

Formula
KLi2MnF8
Alex-ID
agm004885482
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.07
ų
Cell a
4.6716
Å
Cell b
4.6539
Å
Cell c
7.5195
Å
α angle
86.25
°
β angle
91.60
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2MnF8
K
1.00 · 8.3%
Li
2.00 · 16.7%
Mn
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-2.6938
eV/atom
Corrected total energy
-57.7896
eV
Raw total energy
-56.1088
eV

Electronic Structure

Indirect band gap
1.5271
eV
Direct band gap
1.5365
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0637
μB

Additional Information

Prototype ID

ABC2D8_353_spg2

Decomposition

KLiMnF6 Li2MnF6 KF5 LiF

Computed at

2023-01-01 22:26:23.182822

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: agm004885482).

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 agm004885482
data_agm004885482
_cell_length_a     4.67158
_cell_length_b     4.65390
_cell_length_c     7.51955
_cell_angle_alpha  86.25232
_cell_angle_beta   91.60263
_cell_angle_gamma  89.69699
_cell_volume       163.06527
_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 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.50737 0.52024 0.81472 1.00000
  Li2 Li 0.49263 0.47976 0.18528 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18945 0.78590 0.18389 1.00000
  F2 F 0.70831 0.73132 0.00424 1.00000
  F3 F 0.82277 0.19461 0.17226 1.00000
  F4 F 0.81055 0.21410 0.81611 1.00000
  F5 F 0.29169 0.26868 0.99576 1.00000
  F6 F 0.17723 0.80539 0.82774 1.00000
  F7 F 0.53127 0.67177 0.56723 1.00000
  F8 F 0.46873 0.32823 0.43277 1.00000
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