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KAl3(SiO4)3

Alexandria ALEX

Alex-ID: agm005272012 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
KAl3(SiO4)3
Alex-ID
agm005272012
Elements
4
Sites
38
Space group
Cc (#9)
Crystal system
monoclinic
Volume
505.46
ų
Cell a
5.3159
Å
Cell b
5.3159
Å
Cell c
20.7800
Å
α angle
87.54
°
β angle
87.54
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl3(SiO4)3
K
2.00 · 5.3%
Al
6.00 · 15.8%
Si
6.00 · 15.8%
O
24.00 · 63.2%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-3.0966
eV/atom
Corrected total energy
-293.8820
eV
Raw total energy
-277.0270
eV

Electronic Structure

Indirect band gap
2.8996
eV
Direct band gap
2.9197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1410
μB

Additional Information

Prototype ID

AB3C3D12_53_spg9

Decomposition

Al2SiO5 KO12 KAlSi3O8 Al2O3

Computed at

2024-10-06 14:41:47

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: agm005272012).

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 agm005272012
data_agm005272012
_cell_length_a     5.31585
_cell_length_b     5.31585
_cell_length_c     20.78002
_cell_angle_alpha  87.54301
_cell_angle_beta   87.54301
_cell_angle_gamma  120.23146
_cell_volume       505.46482
_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 0.11231 0.90480 0.73679 1.00000
  K2 K 0.90480 0.11231 0.23679 1.00000
  Al1 Al 0.81412 0.63156 0.50317 1.00000
  Al2 Al 0.37376 0.17989 0.00258 1.00000
  Al3 Al 0.17989 0.37376 0.50258 1.00000
  Al4 Al 0.63156 0.81412 0.00317 1.00000
  Al5 Al 0.80419 0.28263 0.63365 1.00000
  Al6 Al 0.28263 0.80419 0.13365 1.00000
  Si1 Si 0.71116 0.18613 0.86847 1.00000
  Si2 Si 0.18613 0.71116 0.36847 1.00000
  Si3 Si 0.40070 0.52901 0.86874 1.00000
  Si4 Si 0.46158 0.59467 0.63617 1.00000
  Si5 Si 0.59467 0.46158 0.13617 1.00000
  Si6 Si 0.52901 0.40070 0.36874 1.00000
  O1 O 0.01310 0.93991 0.96557 1.00000
  O2 O 0.08158 0.99465 0.52959 1.00000
  O3 O 0.99465 0.08158 0.02959 1.00000
  O4 O 0.93991 0.01310 0.46557 1.00000
  O5 O 0.06335 0.38782 0.84765 1.00000
  O6 O 0.53934 0.91886 0.65429 1.00000
  O7 O 0.91886 0.53934 0.15429 1.00000
  O8 O 0.38782 0.06335 0.34765 1.00000
  O9 O 0.88826 0.38715 0.55048 1.00000
  O10 O 0.62430 0.12556 0.94529 1.00000
  O11 O 0.12556 0.62430 0.44529 1.00000
  O12 O 0.38715 0.88826 0.05048 1.00000
  O13 O 0.13201 0.36027 0.66675 1.00000
  O14 O 0.58570 0.86908 0.83600 1.00000
  O15 O 0.86908 0.58570 0.33600 1.00000
  O16 O 0.36027 0.13201 0.16675 1.00000
  O17 O 0.43156 0.52306 0.94610 1.00000
  O18 O 0.48289 0.57373 0.55573 1.00000
  O19 O 0.57373 0.48289 0.05573 1.00000
  O20 O 0.52306 0.43156 0.44610 1.00000
  O21 O 0.68577 0.50689 0.66734 1.00000
  O22 O 0.54798 0.35067 0.83564 1.00000
  O23 O 0.35067 0.54798 0.33564 1.00000
  O24 O 0.50689 0.68577 0.16734 1.00000
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