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K2MoF6

Alexandria ALEX

Alex-ID: agm080950957 · Space group: P-1 (#2)

Basic Information

Formula
K2MoF6
Alex-ID
agm080950957
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.88
ų
Cell a
6.7578
Å
Cell b
6.4390
Å
Cell c
6.5771
Å
α angle
88.74
°
β angle
124.46
°
γ angle
122.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MoF6
K
2.00 · 22.2%
Mo
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-3.0252
eV/atom
Corrected total energy
-48.7858
eV
Raw total energy
-45.2548
eV

Electronic Structure

Indirect band gap
2.4857
eV
Direct band gap
2.4857
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

K2MoF6

Computed at

2025-02-25 23:27:08

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: agm080950957).

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 agm080950957
data_agm080950957
_cell_length_a     6.75783
_cell_length_b     6.43898
_cell_length_c     6.57712
_cell_angle_alpha  88.74300
_cell_angle_beta   124.45923
_cell_angle_gamma  122.79536
_cell_volume       180.87787
_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 0.47595 0.26291 0.74470 1.00000
  K2 K 0.52405 0.73709 0.25530 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  F1 F 0.43920 0.82102 0.80285 1.00000
  F2 F 0.56080 0.17898 0.19715 1.00000
  F3 F 0.13875 0.42047 0.33764 1.00000
  F4 F 0.86125 0.57953 0.66236 1.00000
  F5 F 0.05527 0.26283 0.70101 1.00000
  F6 F 0.94473 0.73717 0.29899 1.00000
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