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KAl3(SO7)2

Alexandria ALEX

Alex-ID: agm005278034 · Space group: R-3m (#166)

Basic Information

Formula
KAl3(SO7)2
Alex-ID
agm005278034
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.23
ų
Cell a
7.7346
Å
Cell b
7.7346
Å
Cell c
7.7346
Å
α angle
53.60
°
β angle
53.60
°
γ angle
53.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl3(SO7)2
K
1.00 · 5.0%
Al
3.00 · 15.0%
S
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.3337
eV/atom
Formation energy
-2.0735
eV/atom
Corrected total energy
-131.4786
eV
Raw total energy
-120.3196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.3784
Total magnetisation
6.0347
μB

Additional Information

Prototype ID

AB2C3D14_0_spg155

Decomposition

KAl(SO4)2 KO12 Al2(SO4)3 Al2O3

Computed at

2023-05-08 08:12:07.272711

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: agm005278034).

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 agm005278034
data_agm005278034
_cell_length_a     7.73456
_cell_length_b     7.73456
_cell_length_c     7.73456
_cell_angle_alpha  53.60279
_cell_angle_beta   53.60279
_cell_angle_gamma  53.60279
_cell_volume       278.22563
_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 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  S1 S 0.70934 0.70934 0.70934 1.00000
  S2 S 0.29066 0.29066 0.29066 1.00000
  O1 O 0.63689 0.63689 0.63689 1.00000
  O2 O 0.36311 0.36311 0.36311 1.00000
  O3 O 0.85364 0.85364 0.50468 1.00000
  O4 O 0.85364 0.50468 0.85364 1.00000
  O5 O 0.50468 0.85364 0.85364 1.00000
  O6 O 0.14636 0.14636 0.49532 1.00000
  O7 O 0.14636 0.49532 0.14636 1.00000
  O8 O 0.49532 0.14636 0.14636 1.00000
  O9 O 0.74314 0.74314 0.08560 1.00000
  O10 O 0.74314 0.08560 0.74314 1.00000
  O11 O 0.08560 0.74314 0.74314 1.00000
  O12 O 0.25686 0.25686 0.91440 1.00000
  O13 O 0.25686 0.91440 0.25686 1.00000
  O14 O 0.91440 0.25686 0.25686 1.00000
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