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K6MgF8

Alexandria ALEX

Alex-ID: agm005996449 · Space group: R-3 (#148)

Basic Information

Formula
K6MgF8
Alex-ID
agm005996449
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
266.60
ų
Cell a
6.7763
Å
Cell b
6.7763
Å
Cell c
6.7763
Å
α angle
70.23
°
β angle
70.23
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6MgF8
K
6.00 · 40.0%
Mg
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-3.0913
eV/atom
Corrected total energy
-65.9414
eV
Raw total energy
-65.9414
eV

Electronic Structure

Indirect band gap
5.7255
eV
Direct band gap
5.7593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3010
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

K2MgF4 KF

Computed at

2023-08-31 03:31:46.704578

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: agm005996449).

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 agm005996449
data_agm005996449
_cell_length_a     6.77629
_cell_length_b     6.77628
_cell_length_c     6.77628
_cell_angle_alpha  70.22772
_cell_angle_beta   70.22773
_cell_angle_gamma  70.22772
_cell_volume       266.59850
_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 0.06015 0.48764 0.70463 1.00000
  K2 K 0.29537 0.93985 0.51236 1.00000
  K3 K 0.51236 0.29537 0.93985 1.00000
  K4 K 0.48764 0.70463 0.06015 1.00000
  K5 K 0.70463 0.06015 0.48764 1.00000
  K6 K 0.93985 0.51236 0.29537 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.14437 0.71136 0.91179 1.00000
  F2 F 0.08821 0.85563 0.28864 1.00000
  F3 F 0.28864 0.08821 0.85563 1.00000
  F4 F 0.65529 0.65529 0.65529 1.00000
  F5 F 0.34471 0.34471 0.34471 1.00000
  F6 F 0.71136 0.91179 0.14437 1.00000
  F7 F 0.91179 0.14437 0.71136 1.00000
  F8 F 0.85563 0.28864 0.08821 1.00000
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