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KMgAl(SO4)3

Alexandria ALEX

Alex-ID: agm010217009 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KMgAl(SO4)3
Alex-ID
agm010217009
Elements
5
Sites
36
Space group
R-3 (#148)
Crystal system
trigonal
Volume
466.37
ų
Cell a
9.1358
Å
Cell b
9.1358
Å
Cell c
9.1358
Å
α angle
54.22
°
β angle
54.22
°
γ angle
54.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgAl(SO4)3
K
2.00 · 5.6%
Mg
2.00 · 5.6%
Al
2.00 · 5.6%
S
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.4838
eV/atom
Corrected total energy
-246.0620
eV
Raw total energy
-225.2263
eV

Electronic Structure

Indirect band gap
5.7912
eV
Direct band gap
5.7942
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E12_6_spg148

Decomposition

KAl(SO4)2 MgSO4

Computed at

2024-12-28 10:09:22

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: agm010217009).

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 agm010217009
data_agm010217009
_cell_length_a     9.13576
_cell_length_b     9.13576
_cell_length_c     9.13576
_cell_angle_alpha  54.21518
_cell_angle_beta   54.21518
_cell_angle_gamma  54.21518
_cell_volume       466.36965
_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
  K2 K 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.65256 0.65256 0.65256 1.00000
  Mg2 Mg 0.34744 0.34744 0.34744 1.00000
  Al1 Al 0.15163 0.15163 0.15163 1.00000
  Al2 Al 0.84837 0.84837 0.84837 1.00000
  S1 S 0.45984 0.76313 0.03413 1.00000
  S2 S 0.03413 0.45984 0.76313 1.00000
  S3 S 0.76313 0.03413 0.45984 1.00000
  S4 S 0.54016 0.23687 0.96587 1.00000
  S5 S 0.96587 0.54016 0.23687 1.00000
  S6 S 0.23687 0.96587 0.54016 1.00000
  O1 O 0.37300 0.21850 0.99322 1.00000
  O2 O 0.99322 0.37300 0.21850 1.00000
  O3 O 0.21850 0.99322 0.37300 1.00000
  O4 O 0.62700 0.78150 0.00678 1.00000
  O5 O 0.00678 0.62700 0.78150 1.00000
  O6 O 0.78150 0.00678 0.62700 1.00000
  O7 O 0.85404 0.47264 0.78659 1.00000
  O8 O 0.78659 0.85404 0.47264 1.00000
  O9 O 0.47264 0.78659 0.85404 1.00000
  O10 O 0.14596 0.52736 0.21341 1.00000
  O11 O 0.21341 0.14596 0.52736 1.00000
  O12 O 0.52736 0.21341 0.14596 1.00000
  O13 O 0.27856 0.92007 0.10077 1.00000
  O14 O 0.10077 0.27856 0.92007 1.00000
  O15 O 0.92007 0.10077 0.27856 1.00000
  O16 O 0.72144 0.07993 0.89923 1.00000
  O17 O 0.89923 0.72144 0.07993 1.00000
  O18 O 0.07993 0.89923 0.72144 1.00000
  O19 O 0.81170 0.54862 0.42629 1.00000
  O20 O 0.42629 0.81170 0.54862 1.00000
  O21 O 0.54862 0.42629 0.81170 1.00000
  O22 O 0.18830 0.45138 0.57371 1.00000
  O23 O 0.57371 0.18830 0.45138 1.00000
  O24 O 0.45138 0.57371 0.18830 1.00000
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