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KAlF4

Alexandria ALEX

Alex-ID: agm078893387 · Space group: C2/m (#12)

Basic Information

Formula
KAlF4
Alex-ID
agm078893387
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.00
ų
Cell a
3.7447
Å
Cell b
6.8533
Å
Cell c
7.8168
Å
α angle
101.24
°
β angle
103.63
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlF4
K
2.00 · 16.7%
Al
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-3.6408
eV/atom
Corrected total energy
-64.7492
eV
Raw total energy
-64.7492
eV

Electronic Structure

Indirect band gap
6.7553
eV
Direct band gap
6.9984
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_288_spg1

Decomposition

KAlF4

Computed at

2025-01-09 08:43:08

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: agm078893387).

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 agm078893387
data_agm078893387
_cell_length_a     3.74470
_cell_length_b     6.85334
_cell_length_c     7.81679
_cell_angle_alpha  101.23572
_cell_angle_beta   103.63242
_cell_angle_gamma  89.99037
_cell_volume       190.99927
_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 0.36488 0.69255 0.72674 1.00000
  K2 K 0.63512 0.30745 0.27326 1.00000
  Al1 Al 0.89037 0.20919 0.77810 1.00000
  Al2 Al 0.10963 0.79081 0.22190 1.00000
  F1 F 0.82468 0.38818 0.64525 1.00000
  F2 F 0.39212 0.21602 0.78181 1.00000
  F3 F 0.60788 0.78398 0.21819 1.00000
  F4 F 0.99535 0.72586 0.99012 1.00000
  F5 F 0.84310 0.95960 0.68288 1.00000
  F6 F 0.17532 0.61182 0.35475 1.00000
  F7 F 0.00465 0.27414 0.00988 1.00000
  F8 F 0.15690 0.04040 0.31712 1.00000
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