K3ZrP8O23
Alexandria ALEXAlex-ID: agm008971013 · Space group: P4_132 (#213)
Basic Information
Formula
K3ZrP8O23
Alex-ID
agm008971013
Elements
4
Sites
140
Space group
P4_132 (#213)
Crystal system
cubic
Volume
2,115.56
ų
Cell a
12.8373
Å
Cell b
12.8373
Å
Cell c
12.8373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3ZrP8O23
K
12.00 · 8.6%
Zr
4.00 · 2.9%
P
32.00 · 22.9%
O
92.00 · 65.7%
Energy & Stability
Energy above hull
0.0558
eV/atom
Formation energy
-2.6804
eV/atom
Corrected total energy
-1,051.9502
eV
Raw total energy
-987.3395
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0829
Total magnetisation
3.9486
μB
Additional Information
Prototype ID
AB3C8D23_0_spg213
Decomposition
K3P5O14 Zr(PO3)4 KPO3 P
Computed at
2024-12-04 14:53:29.543673
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: agm008971013).
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 agm008971013
data_agm008971013
_cell_length_a 12.83734
_cell_length_b 12.83734
_cell_length_c 12.83734
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2115.55915
_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 0.87500 0.45873 0.29127 1.00000
K2 K 0.37500 0.04127 0.70873 1.00000
K3 K 0.54127 0.79127 0.62500 1.00000
K4 K 0.45873 0.29127 0.87500 1.00000
K5 K 0.70873 0.37500 0.04127 1.00000
K6 K 0.79127 0.62500 0.54127 1.00000
K7 K 0.95873 0.20873 0.12500 1.00000
K8 K 0.29127 0.87500 0.45873 1.00000
K9 K 0.20873 0.12500 0.95873 1.00000
K10 K 0.04127 0.70873 0.37500 1.00000
K11 K 0.12500 0.95873 0.20873 1.00000
K12 K 0.62500 0.54127 0.79127 1.00000
Zr1 Zr 0.37500 0.62500 0.12500 1.00000
Zr2 Zr 0.62500 0.12500 0.37500 1.00000
Zr3 Zr 0.12500 0.37500 0.62500 1.00000
Zr4 Zr 0.87500 0.87500 0.87500 1.00000
P1 P 0.56965 0.85838 0.34373 1.00000
P2 P 0.40627 0.89162 0.18035 1.00000
P3 P 0.85838 0.34373 0.56965 1.00000
P4 P 0.35838 0.15627 0.43035 1.00000
P5 P 0.14162 0.84373 0.93035 1.00000
P6 P 0.15627 0.43035 0.35838 1.00000
P7 P 0.93035 0.14162 0.84373 1.00000
P8 P 0.43035 0.35838 0.15627 1.00000
P9 P 0.34373 0.56965 0.85838 1.00000
P10 P 0.09373 0.10838 0.68035 1.00000
P11 P 0.84373 0.93035 0.14162 1.00000
P12 P 0.65627 0.06965 0.64162 1.00000
P13 P 0.31965 0.59373 0.39162 1.00000
P14 P 0.90627 0.60838 0.81965 1.00000
P15 P 0.59373 0.39162 0.31965 1.00000
P16 P 0.18035 0.40627 0.89162 1.00000
P17 P 0.81965 0.90627 0.60838 1.00000
P18 P 0.39162 0.31965 0.59373 1.00000
P19 P 0.89162 0.18035 0.40627 1.00000
P20 P 0.64162 0.65627 0.06965 1.00000
P21 P 0.68035 0.09373 0.10838 1.00000
P22 P 0.60838 0.81965 0.90627 1.00000
P23 P 0.10838 0.68035 0.09373 1.00000
P24 P 0.51020 0.51020 0.51020 1.00000
P25 P 0.76020 0.73980 0.26020 1.00000
P26 P 0.26020 0.76020 0.73980 1.00000
P27 P 0.73980 0.26020 0.76020 1.00000
P28 P 0.98980 0.48980 0.01020 1.00000
P29 P 0.01020 0.98980 0.48980 1.00000
P30 P 0.48980 0.01020 0.98980 1.00000
P31 P 0.23980 0.23980 0.23980 1.00000
P32 P 0.06965 0.64162 0.65627 1.00000
O1 O 0.17310 0.17310 0.17310 1.00000
O2 O 0.42310 0.07690 0.92310 1.00000
O3 O 0.07690 0.92310 0.42310 1.00000
O4 O 0.92310 0.42310 0.07690 1.00000
O5 O 0.67310 0.32690 0.82690 1.00000
O6 O 0.32690 0.82690 0.67310 1.00000
O7 O 0.82690 0.67310 0.32690 1.00000
O8 O 0.57690 0.57690 0.57690 1.00000
O9 O 0.91939 0.00622 0.18510 1.00000
O10 O 0.41939 0.49378 0.81490 1.00000
O11 O 0.00622 0.18510 0.91939 1.00000
O12 O 0.99378 0.68510 0.58061 1.00000
O13 O 0.18510 0.91939 0.00622 1.00000
O14 O 0.31490 0.08061 0.50622 1.00000
O15 O 0.66939 0.43510 0.24378 1.00000
O16 O 0.16939 0.06490 0.75622 1.00000
O17 O 0.33061 0.93510 0.25622 1.00000
O18 O 0.06490 0.75622 0.16939 1.00000
O19 O 0.25622 0.33061 0.93510 1.00000
O20 O 0.75622 0.16939 0.06490 1.00000
O21 O 0.43510 0.24378 0.66939 1.00000
O22 O 0.24378 0.66939 0.43510 1.00000
O23 O 0.93510 0.25622 0.33061 1.00000
O24 O 0.56490 0.74378 0.83061 1.00000
O25 O 0.74378 0.83061 0.56490 1.00000
O26 O 0.81490 0.41939 0.49378 1.00000
O27 O 0.68510 0.58061 0.99378 1.00000
O28 O 0.50622 0.31490 0.08061 1.00000
O29 O 0.49378 0.81490 0.41939 1.00000
O30 O 0.58061 0.99378 0.68510 1.00000
O31 O 0.08061 0.50622 0.31490 1.00000
O32 O 0.83061 0.56490 0.74378 1.00000
O33 O 0.12500 0.72869 0.97869 1.00000
O34 O 0.27131 0.47869 0.37500 1.00000
O35 O 0.23365 0.81601 0.84602 1.00000
O36 O 0.97869 0.12500 0.72869 1.00000
O37 O 0.72869 0.97869 0.12500 1.00000
O38 O 0.02131 0.62500 0.77131 1.00000
O39 O 0.47869 0.37500 0.27131 1.00000
O40 O 0.22869 0.52131 0.87500 1.00000
O41 O 0.77131 0.02131 0.62500 1.00000
O42 O 0.37500 0.27131 0.47869 1.00000
O43 O 0.87500 0.22869 0.52131 1.00000
O44 O 0.62500 0.77131 0.02131 1.00000
O45 O 0.81601 0.84602 0.23365 1.00000
O46 O 0.31601 0.65398 0.76635 1.00000
O47 O 0.84602 0.23365 0.81601 1.00000
O48 O 0.15398 0.73365 0.68399 1.00000
O49 O 0.54527 0.62785 0.13014 1.00000
O50 O 0.79527 0.11986 0.37785 1.00000
O51 O 0.29527 0.38014 0.62215 1.00000
O52 O 0.88014 0.87785 0.70473 1.00000
O53 O 0.11986 0.37785 0.79527 1.00000
O54 O 0.62215 0.29527 0.38014 1.00000
O55 O 0.87785 0.70473 0.88014 1.00000
O56 O 0.13014 0.54527 0.62785 1.00000
O57 O 0.62785 0.13014 0.54527 1.00000
O58 O 0.87215 0.86986 0.04527 1.00000
O59 O 0.63014 0.95473 0.37215 1.00000
O60 O 0.37215 0.63014 0.95473 1.00000
O61 O 0.36986 0.45473 0.12785 1.00000
O62 O 0.86986 0.04527 0.87215 1.00000
O63 O 0.12785 0.36986 0.45473 1.00000
O64 O 0.04527 0.87215 0.86986 1.00000
O65 O 0.45473 0.12785 0.36986 1.00000
O66 O 0.95473 0.37215 0.63014 1.00000
O67 O 0.37785 0.79527 0.11986 1.00000
O68 O 0.12215 0.20473 0.61986 1.00000
O69 O 0.38014 0.62215 0.29527 1.00000
O70 O 0.61986 0.12215 0.20473 1.00000
O71 O 0.70473 0.88014 0.87785 1.00000
O72 O 0.20473 0.61986 0.12215 1.00000
O73 O 0.93399 0.51635 0.90398 1.00000
O74 O 0.18399 0.34602 0.26635 1.00000
O75 O 0.68399 0.15398 0.73365 1.00000
O76 O 0.65398 0.76635 0.31601 1.00000
O77 O 0.34602 0.26635 0.18399 1.00000
O78 O 0.73365 0.68399 0.15398 1.00000
O79 O 0.76635 0.31601 0.65398 1.00000
O80 O 0.90398 0.93399 0.51635 1.00000
O81 O 0.51635 0.90398 0.93399 1.00000
O82 O 0.98365 0.09602 0.43399 1.00000
O83 O 0.40398 0.56601 0.48365 1.00000
O84 O 0.48365 0.40398 0.56601 1.00000
O85 O 0.59602 0.06601 0.01635 1.00000
O86 O 0.09602 0.43399 0.98365 1.00000
O87 O 0.01635 0.59602 0.06601 1.00000
O88 O 0.43399 0.98365 0.09602 1.00000
O89 O 0.06601 0.01635 0.59602 1.00000
O90 O 0.56601 0.48365 0.40398 1.00000
O91 O 0.26635 0.18399 0.34602 1.00000
O92 O 0.52131 0.87500 0.22869 1.00000
