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KAlSiO4

Alexandria ALEX

Alex-ID: agm005279711 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
KAlSiO4
Alex-ID
agm005279711
Elements
4
Sites
7
Space group
P3 (#143)
Crystal system
trigonal
Volume
123.66
ų
Cell a
5.3418
Å
Cell b
5.1702
Å
Cell c
5.1702
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlSiO4
K
1.00 · 14.3%
Al
1.00 · 14.3%
Si
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3532
eV/atom
Formation energy
-2.8399
eV/atom
Corrected total energy
-49.9828
eV
Raw total energy
-47.1737
eV

Electronic Structure

Indirect band gap
2.6544
eV
Direct band gap
2.8234
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0897
μB

Additional Information

Prototype ID

ABCD4_948_spg143

Decomposition

KAlSiO4

Computed at

2022-12-12 09:36:31.559399

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: agm005279711).

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 agm005279711
data_agm005279711
_cell_length_a     5.34179
_cell_length_b     5.17023
_cell_length_c     5.17024
_cell_angle_alpha  59.99993
_cell_angle_beta   90.00016
_cell_angle_gamma  90.00024
_cell_volume       123.66225
_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 0.47744 0.99999 1.00000 1.00000
  Al1 Al 0.05144 0.66667 0.66667 1.00000
  Si1 Si 0.94157 0.33333 0.33333 1.00000
  O1 O 0.06404 0.60915 0.01888 1.00000
  O2 O 0.06404 0.01888 0.37197 1.00000
  O3 O 0.06404 0.37198 0.60915 1.00000
  O4 O 0.64357 0.33333 0.33333 1.00000
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