K8Li31Al8O32
Alexandria ALEXAlex-ID: agm005237101 · Space group: P1 (#1)
Basic Information
Formula
K8Li31Al8O32
Alex-ID
agm005237101
Elements
4
Sites
79
Space group
P1 (#1)
Crystal system
triclinic
Volume
918.36
ų
Cell a
5.6217
Å
Cell b
10.7415
Å
Cell c
15.4561
Å
α angle
90.31
°
β angle
90.00
°
γ angle
100.27
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K8Li31Al8O32
K
8.00 · 10.1%
Li
31.00 · 39.2%
Al
8.00 · 10.1%
O
32.00 · 40.5%
Energy & Stability
Energy above hull
0.0173
eV/atom
Formation energy
-2.3935
eV/atom
Corrected total energy
-445.8583
eV
Raw total energy
-423.3850
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
33.2662
Total magnetisation
1.3240
μB
Additional Information
Prototype ID
A8B8C31D32_0_spg1
Decomposition
K2O3 KAlO2 Li5AlO4 KLi4AlO4
Computed at
2023-02-01 16:39:24.275649
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: agm005237101).
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 agm005237101
data_agm005237101
_cell_length_a 5.62169
_cell_length_b 10.74147
_cell_length_c 15.45606
_cell_angle_alpha 90.30504
_cell_angle_beta 90.00014
_cell_angle_gamma 100.26856
_cell_volume 918.35564
_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 0.11541 0.16597 0.06864 1.00000
K2 K 0.63476 0.23019 0.20230 1.00000
K3 K 0.87474 0.26869 0.70759 1.00000
K4 K 0.38989 0.34638 0.59519 1.00000
K5 K 0.62093 0.65925 0.43486 1.00000
K6 K 0.13853 0.72801 0.29847 1.00000
K7 K 0.35732 0.76150 0.79550 1.00000
K8 K 0.87851 0.82798 0.92794 1.00000
Li1 Li 0.47651 0.00414 0.65341 1.00000
Li2 Li 0.38270 0.01649 0.93448 1.00000
Li3 Li 0.13166 0.02427 0.23786 1.00000
Li4 Li 0.98260 0.04294 0.57807 1.00000
Li5 Li 0.38852 0.08239 0.48232 1.00000
Li6 Li 0.79236 0.12251 0.88216 1.00000
Li7 Li 0.91556 0.13107 0.34072 1.00000
Li8 Li 0.31981 0.23437 0.38089 1.00000
Li9 Li 0.18342 0.26632 0.87605 1.00000
Li10 Li 0.70444 0.37328 0.38232 1.00000
Li11 Li 0.57503 0.38381 0.83150 1.00000
Li12 Li 0.10990 0.42299 0.97631 1.00000
Li13 Li 0.51820 0.45687 0.07601 1.00000
Li14 Li 0.12301 0.47672 0.43554 1.00000
Li15 Li 0.02251 0.49162 0.15127 1.00000
Li16 Li 0.99115 0.50682 0.83982 1.00000
Li17 Li 0.63147 0.52340 0.26266 1.00000
Li18 Li 0.89478 0.52541 0.56959 1.00000
Li19 Li 0.48322 0.54322 0.92306 1.00000
Li20 Li 0.88690 0.57604 0.01695 1.00000
Li21 Li 0.29419 0.62627 0.61917 1.00000
Li22 Li 0.41474 0.62748 0.16084 1.00000
Li23 Li 0.81965 0.72867 0.12318 1.00000
Li24 Li 0.67970 0.77605 0.61979 1.00000
Li25 Li 0.08206 0.86834 0.65981 1.00000
Li26 Li 0.20366 0.87154 0.11931 1.00000
Li27 Li 0.61416 0.92664 0.51681 1.00000
Li28 Li 0.02048 0.96106 0.42268 1.00000
Li29 Li 0.86023 0.97014 0.76352 1.00000
Li30 Li 0.61805 0.97867 0.06738 1.00000
Li31 Li 0.52248 0.99678 0.34631 1.00000
Al1 Al 0.30380 0.10411 0.77840 1.00000
Al2 Al 0.82062 0.20618 0.48694 1.00000
Al3 Al 0.67790 0.29754 0.97944 1.00000
Al4 Al 0.19349 0.38164 0.27301 1.00000
Al5 Al 0.78755 0.62112 0.72375 1.00000
Al6 Al 0.32057 0.70201 0.01610 1.00000
Al7 Al 0.18096 0.79901 0.51411 1.00000
Al8 Al 0.69340 0.88196 0.22671 1.00000
O1 O 0.56755 0.03465 0.79036 1.00000
O2 O 0.14241 0.04169 0.68491 1.00000
O3 O 0.10680 0.06981 0.86982 1.00000
O4 O 0.66409 0.10303 0.56670 1.00000
O5 O 0.62924 0.13385 0.00177 1.00000
O6 O 0.08953 0.14263 0.46567 1.00000
O7 O 0.62723 0.17827 0.39261 1.00000
O8 O 0.14762 0.21254 0.26267 1.00000
O9 O 0.36766 0.26971 0.76619 1.00000
O10 O 0.87288 0.32341 0.88593 1.00000
O11 O 0.40806 0.36108 0.96121 1.00000
O12 O 0.86980 0.37010 0.50572 1.00000
O13 O 0.83736 0.39856 0.06046 1.00000
O14 O 0.38781 0.42405 0.36505 1.00000
O15 O 0.92272 0.44749 0.28409 1.00000
O16 O 0.35301 0.45155 0.18142 1.00000
O17 O 0.04506 0.55035 0.70095 1.00000
O18 O 0.66999 0.56026 0.82331 1.00000
O19 O 0.61788 0.59072 0.62561 1.00000
O20 O 0.16655 0.60161 0.93405 1.00000
O21 O 0.13297 0.63569 0.49295 1.00000
O22 O 0.58969 0.63910 0.03712 1.00000
O23 O 0.12523 0.67395 0.10914 1.00000
O24 O 0.64652 0.71292 0.23820 1.00000
O25 O 0.84404 0.79002 0.73652 1.00000
O26 O 0.37184 0.82558 0.60855 1.00000
O27 O 0.91103 0.86226 0.53515 1.00000
O28 O 0.37019 0.86582 0.99848 1.00000
O29 O 0.33809 0.90296 0.43558 1.00000
O30 O 0.88644 0.92170 0.13404 1.00000
O31 O 0.42478 0.94965 0.21447 1.00000
O32 O 0.85282 0.95539 0.31778 1.00000
