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KAl2F7

Alexandria ALEX

Alex-ID: agm002149079 · Space group: Cmmm (#65)

Basic Information

Formula
KAl2F7
Alex-ID
agm002149079
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.58
ų
Cell a
3.6408
Å
Cell b
6.1607
Å
Cell c
6.1600
Å
α angle
121.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2F7
K
1.00 · 10.0%
Al
2.00 · 20.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-3.5997
eV/atom
Corrected total energy
-54.5337
eV
Raw total energy
-54.5337
eV

Electronic Structure

Indirect band gap
6.1740
eV
Direct band gap
6.1740
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_16_spg65

Decomposition

KAlF4 AlF3

Computed at

2018-06-05 17:17:32

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: agm002149079).

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 agm002149079
data_agm002149079
_cell_length_a     3.64081
_cell_length_b     6.16066
_cell_length_c     6.16002
_cell_angle_alpha  121.68082
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.57921
_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 0.00000 1.00000
  Al1 Al 0.50000 0.67781 0.32217 1.00000
  Al2 Al 0.50000 0.32219 0.67783 1.00000
  F1 F 0.00000 0.69291 0.30707 1.00000
  F2 F 0.00000 0.30709 0.69293 1.00000
  F3 F 0.50000 0.05048 0.34849 1.00000
  F4 F 0.50000 0.94952 0.65151 1.00000
  F5 F 0.50000 0.34846 0.05042 1.00000
  F6 F 0.50000 0.65154 0.94958 1.00000
  F7 F 0.50000 0.50000 0.50000 1.00000
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