K2Al3P5O18
Alexandria ALEXAlex-ID: agm009481920 · Space group: C2/c (#15)
Basic Information
Formula
K2Al3P5O18
Alex-ID
agm009481920
Elements
4
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
769.91
ų
Cell a
12.9555
Å
Cell b
12.9555
Å
Cell c
12.1605
Å
α angle
87.86
°
β angle
92.14
°
γ angle
157.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Al3P5O18
K
4.00 · 7.1%
Al
6.00 · 10.7%
P
10.00 · 17.9%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0173
eV/atom
Formation energy
-2.9616
eV/atom
Corrected total energy
-425.3263
eV
Raw total energy
-400.0438
eV
Electronic Structure
Indirect band gap
4.7461
eV
Direct band gap
4.8833
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C5D18_1_spg15
Decomposition
AlPO4 KAlP2O7
Computed at
2024-12-22 20:20:41
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: agm009481920).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009481920
data_agm009481920
_cell_length_a 12.95555
_cell_length_b 12.95555
_cell_length_c 12.16049
_cell_angle_alpha 87.85957
_cell_angle_beta 92.14043
_cell_angle_gamma 157.82231
_cell_volume 769.91375
_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 0.30264 0.56788 0.13187 1.00000
K2 K 0.69736 0.43212 0.86813 1.00000
K3 K 0.56788 0.30264 0.36813 1.00000
K4 K 0.43212 0.69736 0.63187 1.00000
Al1 Al 0.25735 0.85789 0.61890 1.00000
Al2 Al 0.74265 0.14211 0.38110 1.00000
Al3 Al 0.14211 0.74265 0.11890 1.00000
Al4 Al 0.50000 0.50000 0.00000 1.00000
Al5 Al 0.85789 0.25735 0.88110 1.00000
Al6 Al 0.50000 0.50000 0.50000 1.00000
P1 P 0.06319 0.92456 0.08869 1.00000
P2 P 0.82609 0.28304 0.62754 1.00000
P3 P 0.26670 0.26670 0.75000 1.00000
P4 P 0.17391 0.71696 0.37246 1.00000
P5 P 0.28304 0.82609 0.87246 1.00000
P6 P 0.93681 0.07544 0.91131 1.00000
P7 P 0.73330 0.73330 0.25000 1.00000
P8 P 0.71696 0.17391 0.12754 1.00000
P9 P 0.92456 0.06319 0.41131 1.00000
P10 P 0.07544 0.93681 0.58869 1.00000
O1 O 0.25824 0.16402 0.50611 1.00000
O2 O 0.81077 0.37502 0.12689 1.00000
O3 O 0.08756 0.83264 0.11309 1.00000
O4 O 0.18923 0.62498 0.87311 1.00000
O5 O 0.76843 0.15593 0.53328 1.00000
O6 O 0.11984 0.59812 0.61832 1.00000
O7 O 0.66258 0.77336 0.94071 1.00000
O8 O 0.77336 0.66258 0.55929 1.00000
O9 O 0.16736 0.91244 0.61309 1.00000
O10 O 0.16402 0.25824 0.99389 1.00000
O11 O 0.20133 0.81307 0.26807 1.00000
O12 O 0.79867 0.18693 0.73193 1.00000
O13 O 0.23157 0.84407 0.46672 1.00000
O14 O 0.60035 0.55535 0.34806 1.00000
O15 O 0.11246 0.02354 0.70950 1.00000
O16 O 0.59812 0.11984 0.88168 1.00000
O17 O 0.88016 0.40188 0.38168 1.00000
O18 O 0.62498 0.18923 0.62689 1.00000
O19 O 0.84407 0.23157 0.03328 1.00000
O20 O 0.91244 0.16736 0.88691 1.00000
O21 O 0.18693 0.79867 0.76807 1.00000
O22 O 0.83598 0.74176 0.00611 1.00000
O23 O 0.97646 0.88754 0.20950 1.00000
O24 O 0.81307 0.20133 0.23193 1.00000
O25 O 0.02354 0.11246 0.79050 1.00000
O26 O 0.33742 0.22664 0.05929 1.00000
O27 O 0.88754 0.97646 0.29050 1.00000
O28 O 0.55535 0.60035 0.15194 1.00000
O29 O 0.37502 0.81077 0.37311 1.00000
O30 O 0.39965 0.44465 0.65194 1.00000
O31 O 0.44465 0.39965 0.84806 1.00000
O32 O 0.40188 0.88016 0.11832 1.00000
O33 O 0.15593 0.76843 0.96672 1.00000
O34 O 0.74176 0.83598 0.49389 1.00000
O35 O 0.22664 0.33742 0.44071 1.00000
O36 O 0.83264 0.08756 0.38691 1.00000
