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KMnHF6

Alexandria ALEX

Alex-ID: agm007668934 · Space group: P1 (#1)

Basic Information

Formula
KMnHF6
Alex-ID
agm007668934
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.30
ų
Cell a
5.2070
Å
Cell b
5.5423
Å
Cell c
5.6151
Å
α angle
92.00
°
β angle
116.21
°
γ angle
89.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnHF6
K
1.00 · 11.1%
Mn
1.00 · 11.1%
H
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-2.5431
eV/atom
Corrected total energy
-44.9229
eV
Raw total energy
-43.2420
eV

Electronic Structure

Indirect band gap
2.1459
eV
Direct band gap
2.1730
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0994
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

KMnF5 HF

Computed at

2024-05-09 22:58:33.576077

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: agm007668934).

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 agm007668934
data_agm007668934
_cell_length_a     5.20703
_cell_length_b     5.54227
_cell_length_c     5.61514
_cell_angle_alpha  92.00317
_cell_angle_beta   116.20781
_cell_angle_gamma  88.99872
_cell_volume       145.29826
_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 0.95783 0.00613 0.00003 1.00000
  Mn1 Mn 0.31827 0.49958 0.62661 1.00000
  H1 H 0.81239 0.49878 0.61478 1.00000
  F1 F 0.64270 0.63848 0.60502 1.00000
  F2 F 0.55512 0.33899 0.92021 1.00000
  F3 F 0.99166 0.36071 0.64424 1.00000
  F4 F 0.33694 0.24339 0.42327 1.00000
  F5 F 0.07617 0.65637 0.33269 1.00000
  F6 F 0.30911 0.75765 0.83310 1.00000
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