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K2AlF5

Alexandria ALEX

Alex-ID: agm016300735 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
K2AlF5
Alex-ID
agm016300735
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
468.13
ų
Cell a
5.5370
Å
Cell b
7.3230
Å
Cell c
11.5452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AlF5
K
8.00 · 25.0%
Al
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-3.5344
eV/atom
Corrected total energy
-165.3126
eV
Raw total energy
-165.3125
eV

Electronic Structure

Indirect band gap
6.8127
eV
Direct band gap
6.8127
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C5_16_spg62

Decomposition

K5Al3F14 K3AlF6

Computed at

2024-12-10 18:33:48

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: agm016300735).

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 agm016300735
data_agm016300735
_cell_length_a     5.53699
_cell_length_b     7.32299
_cell_length_c     11.54517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.12557
_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 0.25000 0.98723 0.77043 1.00000
  K2 K 0.75000 0.01277 0.22957 1.00000
  K3 K 0.25000 0.48723 0.72957 1.00000
  K4 K 0.75000 0.51277 0.27043 1.00000
  K5 K 0.25000 0.65218 0.08719 1.00000
  K6 K 0.75000 0.34782 0.91281 1.00000
  K7 K 0.25000 0.15218 0.41281 1.00000
  K8 K 0.75000 0.84782 0.58719 1.00000
  Al1 Al 0.25000 0.16063 0.06052 1.00000
  Al2 Al 0.75000 0.83937 0.93948 1.00000
  Al3 Al 0.25000 0.66063 0.43948 1.00000
  Al4 Al 0.75000 0.33937 0.56052 1.00000
  F1 F 0.98604 0.69165 0.88792 1.00000
  F2 F 0.48604 0.30835 0.11208 1.00000
  F3 F 0.51396 0.19165 0.61208 1.00000
  F4 F 0.01396 0.80835 0.38792 1.00000
  F5 F 0.01396 0.30835 0.11208 1.00000
  F6 F 0.51396 0.69165 0.88792 1.00000
  F7 F 0.48604 0.80835 0.38792 1.00000
  F8 F 0.98604 0.19165 0.61208 1.00000
  F9 F 0.25000 0.26830 0.91794 1.00000
  F10 F 0.75000 0.73170 0.08206 1.00000
  F11 F 0.25000 0.76830 0.58206 1.00000
  F12 F 0.75000 0.23170 0.41794 1.00000
  F13 F 0.00000 0.00000 0.00000 1.00000
  F14 F 0.50000 0.00000 0.00000 1.00000
  F15 F 0.50000 0.50000 0.50000 1.00000
  F16 F 0.00000 0.50000 0.50000 1.00000
  F17 F 0.75000 0.47881 0.68742 1.00000
  F18 F 0.25000 0.52119 0.31258 1.00000
  F19 F 0.75000 0.97881 0.81258 1.00000
  F20 F 0.25000 0.02119 0.18742 1.00000
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