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HEAS Data Platform · Materials Science Database

KAlSi3O8

Alexandria ALEX

Alex-ID: agm005258204 · Space group: Cm (#8)

Basic Information

Formula
KAlSi3O8
Alex-ID
agm005258204
Elements
4
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.33
ų
Cell a
6.7641
Å
Cell b
6.7641
Å
Cell c
9.4374
Å
α angle
46.92
°
β angle
46.92
°
γ angle
23.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlSi3O8
K
1.00 · 7.7%
Al
1.00 · 7.7%
Si
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-3.0609
eV/atom
Corrected total energy
-100.5747
eV
Raw total energy
-94.9564
eV

Electronic Structure

Indirect band gap
5.3764
eV
Direct band gap
5.3764
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D8_6_spg1

Decomposition

KAlSi3O8

Computed at

2022-12-12 10:13:12.338454

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: agm005258204).

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 agm005258204
data_agm005258204
_cell_length_a     6.76412
_cell_length_b     6.76412
_cell_length_c     9.43735
_cell_angle_alpha  46.92142
_cell_angle_beta   46.92142
_cell_angle_gamma  23.49330
_cell_volume       123.32702
_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 0.50088 0.50088 0.99492 1.00000
  Al1 Al 0.34895 0.34895 0.81574 1.00000
  Si1 Si 0.65254 0.65254 0.17907 1.00000
  Si2 Si 0.16824 0.16824 0.48102 1.00000
  Si3 Si 0.83727 0.83727 0.51591 1.00000
  O1 O 0.55024 0.55024 0.61400 1.00000
  O2 O 0.45900 0.45900 0.38033 1.00000
  O3 O 0.16349 0.16349 0.29740 1.00000
  O4 O 0.83173 0.83173 0.70199 1.00000
  O5 O 0.14168 0.14168 0.06800 1.00000
  O6 O 0.83777 0.83777 0.96425 1.00000
  O7 O 0.20854 0.20854 0.63145 1.00000
  O8 O 0.79968 0.79968 0.35592 1.00000
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