KAlSiO4
Alexandria ALEXAlex-ID: agm005232878 · Space group: P6_3 (#173)
Basic Information
Formula
KAlSiO4
Alex-ID
agm005232878
Elements
4
Sites
168
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
2,501.58
ų
Cell a
18.3306
Å
Cell b
18.3306
Å
Cell c
8.5967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KAlSiO4
K
24.00 · 14.3%
Al
24.00 · 14.3%
Si
24.00 · 14.3%
O
96.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1931
eV/atom
Corrected total energy
-1,258.9310
eV
Raw total energy
-1,191.5112
eV
Electronic Structure
Indirect band gap
4.6727
eV
Direct band gap
4.6727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD4_161_spg173
Decomposition
KAlSiO4
Computed at
2024-10-10 20:23:36
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: agm005232878).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005232878
data_agm005232878
_cell_length_a 18.33056
_cell_length_b 18.33056
_cell_length_c 8.59672
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 2501.58081
_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 0.47187 0.47608 0.99415 1.00000
K2 K 0.00000 0.00000 0.49280 1.00000
K3 K 0.66784 0.86270 0.99702 1.00000
K4 K 0.33216 0.13730 0.49702 1.00000
K5 K 0.14388 0.33417 0.49514 1.00000
K6 K 0.86270 0.19486 0.49702 1.00000
K7 K 0.66667 0.33333 0.50092 1.00000
K8 K 0.52813 0.52392 0.49415 1.00000
K9 K 0.33333 0.66667 0.00092 1.00000
K10 K 0.19486 0.33216 0.99702 1.00000
K11 K 0.85612 0.66583 0.99514 1.00000
K12 K 0.33333 0.66667 0.50080 1.00000
K13 K 0.00000 0.00000 0.99280 1.00000
K14 K 0.99579 0.47187 0.49415 1.00000
K15 K 0.13730 0.80514 0.99702 1.00000
K16 K 0.80514 0.66784 0.49702 1.00000
K17 K 0.52392 0.99579 0.99415 1.00000
K18 K 0.00421 0.52813 0.99415 1.00000
K19 K 0.19028 0.85612 0.49514 1.00000
K20 K 0.47608 0.00421 0.49415 1.00000
K21 K 0.66583 0.80972 0.49514 1.00000
K22 K 0.66667 0.33333 0.00080 1.00000
K23 K 0.80972 0.14388 0.99514 1.00000
K24 K 0.33417 0.19028 0.99514 1.00000
Al1 Al 0.49215 0.83616 0.29586 1.00000
Al2 Al 0.32395 0.82565 0.79571 1.00000
Al3 Al 0.00703 0.16932 0.81252 1.00000
Al4 Al 0.16384 0.65599 0.29586 1.00000
Al5 Al 0.99979 0.33218 0.18200 1.00000
Al6 Al 0.16932 0.16228 0.31252 1.00000
Al7 Al 0.16228 0.99297 0.81252 1.00000
Al8 Al 0.00021 0.66782 0.68200 1.00000
Al9 Al 0.66761 0.99979 0.68200 1.00000
Al10 Al 0.34401 0.50785 0.29586 1.00000
Al11 Al 0.83068 0.83772 0.81252 1.00000
Al12 Al 0.49830 0.32395 0.29571 1.00000
Al13 Al 0.33218 0.33239 0.68200 1.00000
Al14 Al 0.99297 0.83068 0.31252 1.00000
Al15 Al 0.66782 0.66761 0.18200 1.00000
Al16 Al 0.67605 0.17435 0.29571 1.00000
Al17 Al 0.82565 0.50170 0.29571 1.00000
Al18 Al 0.83616 0.34401 0.79586 1.00000
Al19 Al 0.33239 0.00021 0.18200 1.00000
Al20 Al 0.83772 0.00703 0.31252 1.00000
Al21 Al 0.50170 0.67605 0.79571 1.00000
Al22 Al 0.50785 0.16384 0.79586 1.00000
Al23 Al 0.17435 0.49830 0.79571 1.00000
Al24 Al 0.65599 0.49215 0.79586 1.00000
Si1 Si 0.33404 0.33435 0.29432 1.00000
Si2 Si 0.32289 0.82676 0.17720 1.00000
Si3 Si 0.50573 0.16346 0.17738 1.00000
Si4 Si 0.82676 0.50387 0.67720 1.00000
Si5 Si 0.99213 0.83165 0.69504 1.00000
Si6 Si 0.83165 0.83952 0.19504 1.00000
Si7 Si 0.17324 0.49613 0.17720 1.00000
Si8 Si 0.65773 0.49427 0.17738 1.00000
Si9 Si 0.66596 0.66565 0.79432 1.00000
Si10 Si 0.16835 0.16048 0.69504 1.00000
Si11 Si 0.83952 0.00787 0.69504 1.00000
Si12 Si 0.50387 0.67711 0.17720 1.00000
Si13 Si 0.00031 0.66596 0.29432 1.00000
Si14 Si 0.33435 0.00031 0.79432 1.00000
Si15 Si 0.99969 0.33404 0.79432 1.00000
Si16 Si 0.83654 0.34227 0.17738 1.00000
Si17 Si 0.49427 0.83654 0.67738 1.00000
Si18 Si 0.00787 0.16835 0.19504 1.00000
Si19 Si 0.34227 0.50573 0.67738 1.00000
Si20 Si 0.49613 0.32289 0.67720 1.00000
Si21 Si 0.66565 0.99969 0.29432 1.00000
Si22 Si 0.16346 0.65773 0.67738 1.00000
Si23 Si 0.67711 0.17324 0.67720 1.00000
Si24 Si 0.16048 0.99213 0.19504 1.00000
O1 O 0.03481 0.18239 0.01100 1.00000
O2 O 0.09279 0.68741 0.22574 1.00000
O3 O 0.35755 0.92951 0.73202 1.00000
O4 O 0.97705 0.73601 0.22632 1.00000
O5 O 0.93043 0.86622 0.22150 1.00000
O6 O 0.33066 0.33449 0.48152 1.00000
O7 O 0.24157 0.47432 0.68864 1.00000
O8 O 0.39657 0.59536 0.76992 1.00000
O9 O 0.43347 0.07374 0.25443 1.00000
O10 O 0.81761 0.85243 0.01100 1.00000
O11 O 0.40464 0.80121 0.76992 1.00000
O12 O 0.73693 0.46815 0.76907 1.00000
O13 O 0.18239 0.14757 0.51100 1.00000
O14 O 0.73601 0.75896 0.72632 1.00000
O15 O 0.60343 0.40464 0.26992 1.00000
O16 O 0.99618 0.33066 0.98152 1.00000
O17 O 0.66934 0.66551 0.98152 1.00000
O18 O 0.18915 0.48448 0.99346 1.00000
O19 O 0.13378 0.06421 0.22150 1.00000
O20 O 0.89813 0.59494 0.75089 1.00000
O21 O 0.97192 0.23053 0.25096 1.00000
O22 O 0.06421 0.93043 0.72150 1.00000
O23 O 0.84959 0.37111 0.99427 1.00000
O24 O 0.86622 0.93579 0.72150 1.00000
O25 O 0.76725 0.24157 0.18864 1.00000
O26 O 0.23053 0.25861 0.75096 1.00000
O27 O 0.26878 0.73693 0.26907 1.00000
O28 O 0.25861 0.02808 0.25096 1.00000
O29 O 0.07374 0.64027 0.75443 1.00000
O30 O 0.42804 0.35755 0.23202 1.00000
O31 O 0.14757 0.96519 0.01100 1.00000
O32 O 0.96519 0.81761 0.51100 1.00000
O33 O 0.35973 0.43347 0.75443 1.00000
O34 O 0.92951 0.57196 0.23202 1.00000
O35 O 0.46815 0.73122 0.26907 1.00000
O36 O 0.59494 0.69681 0.25089 1.00000
O37 O 0.24104 0.97705 0.72632 1.00000
O38 O 0.52568 0.76725 0.68864 1.00000
O39 O 0.47432 0.23275 0.18864 1.00000
O40 O 0.40506 0.30319 0.75089 1.00000
O41 O 0.26399 0.24104 0.22632 1.00000
O42 O 0.30319 0.89813 0.25089 1.00000
O43 O 0.31259 0.40538 0.22574 1.00000
O44 O 0.90721 0.31259 0.72574 1.00000
O45 O 0.57196 0.64245 0.73202 1.00000
O46 O 0.06957 0.13378 0.72150 1.00000
O47 O 0.19879 0.60343 0.76992 1.00000
O48 O 0.37111 0.52152 0.49427 1.00000
O49 O 0.10012 0.90743 0.29708 1.00000
O50 O 0.14054 0.56421 0.19141 1.00000
O51 O 0.09257 0.19269 0.29708 1.00000
O52 O 0.73122 0.26307 0.76907 1.00000
O53 O 0.52152 0.15041 0.99427 1.00000
O54 O 0.02295 0.26399 0.72632 1.00000
O55 O 0.80121 0.39657 0.26992 1.00000
O56 O 0.92626 0.35973 0.25443 1.00000
O57 O 0.07049 0.42804 0.73202 1.00000
O58 O 0.75896 0.02295 0.22632 1.00000
O59 O 0.29533 0.81085 0.99346 1.00000
O60 O 0.48448 0.29533 0.49346 1.00000
O61 O 0.47848 0.84959 0.49427 1.00000
O62 O 0.93579 0.06957 0.22150 1.00000
O63 O 0.85946 0.43579 0.69141 1.00000
O64 O 0.00382 0.66934 0.48152 1.00000
O65 O 0.51552 0.70467 0.99346 1.00000
O66 O 0.57633 0.14054 0.69141 1.00000
O67 O 0.15041 0.62889 0.49427 1.00000
O68 O 0.10187 0.40506 0.25089 1.00000
O69 O 0.70467 0.18915 0.49346 1.00000
O70 O 0.43579 0.57633 0.19141 1.00000
O71 O 0.66551 0.99618 0.48152 1.00000
O72 O 0.89988 0.09257 0.79708 1.00000
O73 O 0.81085 0.51552 0.49346 1.00000
O74 O 0.68741 0.59462 0.72574 1.00000
O75 O 0.85243 0.03481 0.51100 1.00000
O76 O 0.19269 0.10012 0.79708 1.00000
O77 O 0.69681 0.10187 0.75089 1.00000
O78 O 0.33449 0.00382 0.98152 1.00000
O79 O 0.02808 0.76947 0.75096 1.00000
O80 O 0.75843 0.52568 0.18864 1.00000
O81 O 0.64027 0.56653 0.25443 1.00000
O82 O 0.90743 0.80731 0.79708 1.00000
O83 O 0.42367 0.85946 0.19141 1.00000
O84 O 0.74139 0.97192 0.75096 1.00000
O85 O 0.56421 0.42367 0.69141 1.00000
O86 O 0.23275 0.75843 0.68864 1.00000
O87 O 0.76947 0.74139 0.25096 1.00000
O88 O 0.56653 0.92626 0.75443 1.00000
O89 O 0.80731 0.89988 0.29708 1.00000
O90 O 0.59462 0.90721 0.22574 1.00000
O91 O 0.59536 0.19879 0.26992 1.00000
O92 O 0.62889 0.47848 0.99427 1.00000
O93 O 0.53185 0.26878 0.76907 1.00000
O94 O 0.26307 0.53185 0.26907 1.00000
O95 O 0.40538 0.09279 0.72574 1.00000
O96 O 0.64245 0.07049 0.23202 1.00000
