KAl(SiO3)2

Alexandria ALEX

Alex-ID: agm005231883 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula

KAl(SiO3)2

Alex-ID

agm005231883

Elements

Sites

Space group

I4_1/a (#88)

Crystal system

tetragonal

Volume

1,218.06

Å³

Cell a

11.6630

Cell b

11.6630

Cell c

11.6630

α angle

111.20

β angle

111.20

γ angle

106.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KAl(SiO3)2

8.00 · 10.0%

16.00 · 20.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0038

eV/atom

Formation energy

-3.2260

eV/atom

Corrected total energy

-621.6267

Raw total energy

-587.9168

Electronic Structure

Indirect band gap

4.7581

Direct band gap

4.7581

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6_90_spg88

Decomposition

KAlSi3O8 KAlSiO4

Computed at

2024-10-07 22:19:31

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: agm005231883).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005231883
data_agm005231883
_cell_length_a     11.66301
_cell_length_b     11.66301
_cell_length_c     11.66301
_cell_angle_alpha  111.19744
_cell_angle_beta   111.19744
_cell_angle_gamma  106.07135
_cell_volume       1218.06483
_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 0.13450 0.37687 0.98112 1.00000
  K2 K 0.62313 0.60426 0.75763 1.00000
  K3 K 0.12687 0.64574 0.74237 1.00000
  K4 K 0.90338 0.38450 0.25763 1.00000
  K5 K 0.39574 0.15338 0.01888 1.00000
  K6 K 0.35426 0.09662 0.48112 1.00000
  K7 K 0.61550 0.87313 0.51888 1.00000
  K8 K 0.84662 0.86550 0.24237 1.00000
  Al1 Al 0.57894 0.88553 0.96990 1.00000
  Al2 Al 0.11447 0.08437 0.69341 1.00000
  Al3 Al 0.35904 0.82894 0.19341 1.00000
  Al4 Al 0.39096 0.42106 0.30659 1.00000
  Al5 Al 0.91563 0.60904 0.03010 1.00000
  Al6 Al 0.83437 0.64096 0.46990 1.00000
  Al7 Al 0.17106 0.36447 0.53010 1.00000
  Al8 Al 0.63553 0.16563 0.80659 1.00000
  Si1 Si 0.32045 0.60620 0.50584 1.00000
  Si2 Si 0.56461 0.57045 0.21425 1.00000
  Si3 Si 0.64964 0.43539 0.00584 1.00000
  Si4 Si 0.09700 0.18910 0.20110 1.00000
  Si5 Si 0.42955 0.64380 0.99416 1.00000
  Si6 Si 0.10036 0.81461 0.49416 1.00000
  Si7 Si 0.98800 0.89589 0.79890 1.00000
  Si8 Si 0.76200 0.35411 0.70110 1.00000
  Si9 Si 0.10411 0.90300 0.09211 1.00000
  Si10 Si 0.81090 0.01200 0.90789 1.00000
  Si11 Si 0.18539 0.67955 0.28575 1.00000
  Si12 Si 0.93910 0.23800 0.59211 1.00000
  Si13 Si 0.65300 0.06090 0.29890 1.00000
  Si14 Si 0.35620 0.35036 0.78575 1.00000
  Si15 Si 0.64589 0.34700 0.40789 1.00000
  Si16 Si 0.39380 0.89964 0.71425 1.00000
  O1 O 0.42012 0.49710 0.20694 1.00000
  O2 O 0.73614 0.08008 0.82750 1.00000
  O3 O 0.89090 0.32719 0.69347 1.00000
  O4 O 0.15943 0.80311 0.38313 1.00000
  O5 O 0.22370 0.84057 0.64367 1.00000
  O6 O 0.83008 0.50258 0.84394 1.00000
  O7 O 0.25258 0.90863 0.17250 1.00000
  O8 O 0.32988 0.75290 0.29306 1.00000
  O9 O 0.19689 0.58002 0.35633 1.00000
  O10 O 0.42031 0.54262 0.47228 1.00000
  O11 O 0.96318 0.67012 0.42302 1.00000
  O12 O 0.91992 0.74742 0.65606 1.00000
  O13 O 0.45984 0.03682 0.70694 1.00000
  O14 O 0.29016 0.21318 0.79306 1.00000
  O15 O 0.09137 0.26386 0.34394 1.00000
  O16 O 0.97559 0.78292 0.07285 1.00000
  O17 O 0.67281 0.36629 0.56371 1.00000
  O18 O 0.21708 0.28992 0.19267 1.00000
  O19 O 0.85910 0.92281 0.80653 1.00000
  O20 O 0.50290 0.70984 0.92302 1.00000
  O21 O 0.01386 0.16992 0.67250 1.00000
  O22 O 0.49742 0.34137 0.32750 1.00000
  O23 O 0.05197 0.57969 0.12231 1.00000
  O24 O 0.52630 0.40943 0.85633 1.00000
  O25 O 0.80257 0.10910 0.43629 1.00000
  O26 O 0.24710 0.54016 0.57698 1.00000
  O27 O 0.65863 0.98614 0.15606 1.00000
  O28 O 0.55311 0.66998 0.14367 1.00000
  O29 O 0.09725 0.02441 0.80733 1.00000
  O30 O 0.59057 0.44689 0.11687 1.00000
  O31 O 0.41998 0.77630 0.61687 1.00000
  O32 O 0.45738 0.92965 0.87769 1.00000
  O33 O 0.77441 0.46708 0.42715 1.00000
  O34 O 0.33002 0.47370 0.88313 1.00000
  O35 O 0.03992 0.34725 0.57285 1.00000
  O36 O 0.11629 0.05257 0.19347 1.00000
  O37 O 0.32969 0.70738 0.02772 1.00000
  O38 O 0.69803 0.67031 0.37769 1.00000
  O39 O 0.78682 0.57988 0.07698 1.00000
  O40 O 0.63371 0.19743 0.30653 1.00000
  O41 O 0.07719 0.88371 0.93629 1.00000
  O42 O 0.94743 0.14090 0.06371 1.00000
  O43 O 0.65275 0.22559 0.69267 1.00000
  O44 O 0.71008 0.90275 0.92715 1.00000
  O45 O 0.29262 0.32035 0.62231 1.00000
  O46 O 0.53292 0.96008 0.30733 1.00000
  O47 O 0.07035 0.94803 0.52772 1.00000
  O48 O 0.67965 0.30197 0.97228 1.00000

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