K2Zn(PO3)4
Alexandria ALEXAlex-ID: agm011654585 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Zn(PO3)4
Alex-ID
agm011654585
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,201.43
ų
Cell a
8.2179
Å
Cell b
12.1120
Å
Cell c
12.8662
Å
α angle
90.00
°
β angle
110.26
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Zn(PO3)4
K
8.00 · 10.5%
Zn
4.00 · 5.3%
P
16.00 · 21.1%
O
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0175
eV/atom
Formation energy
-2.5928
eV/atom
Corrected total energy
-535.5346
eV
Raw total energy
-501.8246
eV
Electronic Structure
Indirect band gap
4.7065
eV
Direct band gap
4.7065
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB2C4D12_6_spg14
Decomposition
KZn(PO3)3 KPO3
Computed at
2024-12-30 15:31:20
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: agm011654585).
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 agm011654585
data_agm011654585
_cell_length_a 8.21789
_cell_length_b 12.11203
_cell_length_c 12.86621
_cell_angle_alpha 90.00000
_cell_angle_beta 110.25786
_cell_angle_gamma 90.00000
_cell_volume 1201.42611
_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 0.74356 0.46319 0.50629 1.00000
K2 K 0.58181 0.12795 0.31164 1.00000
K3 K 0.74356 0.03681 0.00629 1.00000
K4 K 0.25644 0.96319 0.99371 1.00000
K5 K 0.58181 0.37205 0.81164 1.00000
K6 K 0.25644 0.53681 0.49371 1.00000
K7 K 0.41819 0.62795 0.18836 1.00000
K8 K 0.41819 0.87205 0.68836 1.00000
Zn1 Zn 0.96436 0.73664 0.17028 1.00000
Zn2 Zn 0.03564 0.26336 0.82972 1.00000
Zn3 Zn 0.96436 0.76336 0.67028 1.00000
Zn4 Zn 0.03564 0.23664 0.32972 1.00000
P1 P 0.31630 0.88482 0.29945 1.00000
P2 P 0.01393 0.03779 0.68787 1.00000
P3 P 0.09070 0.25463 0.09150 1.00000
P4 P 0.98607 0.96221 0.31213 1.00000
P5 P 0.68370 0.11518 0.70055 1.00000
P6 P 0.68370 0.38482 0.20055 1.00000
P7 P 0.09070 0.24537 0.59150 1.00000
P8 P 0.40621 0.25765 0.03255 1.00000
P9 P 0.01393 0.46221 0.18787 1.00000
P10 P 0.98607 0.53779 0.81213 1.00000
P11 P 0.90930 0.74537 0.90850 1.00000
P12 P 0.90930 0.75463 0.40850 1.00000
P13 P 0.59379 0.75765 0.46745 1.00000
P14 P 0.31630 0.61518 0.79945 1.00000
P15 P 0.40621 0.24235 0.53255 1.00000
P16 P 0.59379 0.74235 0.96745 1.00000
O1 O 0.96715 0.61875 0.90879 1.00000
O2 O 0.29701 0.23515 0.61811 1.00000
O3 O 0.77419 0.27859 0.24827 1.00000
O4 O 0.70299 0.73515 0.88189 1.00000
O5 O 0.89962 0.91015 0.20021 1.00000
O6 O 0.60386 0.45121 0.26809 1.00000
O7 O 0.06794 0.92544 0.66362 1.00000
O8 O 0.39614 0.54879 0.73191 1.00000
O9 O 0.10038 0.08985 0.79979 1.00000
O10 O 0.03285 0.38125 0.09121 1.00000
O11 O 0.00336 0.20819 0.97656 1.00000
O12 O 0.19388 0.96341 0.34313 1.00000
O13 O 0.93864 0.68903 0.31762 1.00000
O14 O 0.99664 0.70819 0.52344 1.00000
O15 O 0.45979 0.64080 0.92162 1.00000
O16 O 0.45979 0.85920 0.42162 1.00000
O17 O 0.80612 0.03659 0.65687 1.00000
O18 O 0.99664 0.79181 0.02344 1.00000
O19 O 0.10038 0.41015 0.29979 1.00000
O20 O 0.49611 0.35165 0.55260 1.00000
O21 O 0.89962 0.58985 0.70021 1.00000
O22 O 0.96715 0.88125 0.40879 1.00000
O23 O 0.03285 0.11875 0.59121 1.00000
O24 O 0.39614 0.95121 0.23191 1.00000
O25 O 0.70397 0.70717 0.08239 1.00000
O26 O 0.06794 0.57456 0.16362 1.00000
O27 O 0.70299 0.76485 0.38189 1.00000
O28 O 0.22581 0.77859 0.25173 1.00000
O29 O 0.29701 0.26485 0.11811 1.00000
O30 O 0.60386 0.04879 0.76809 1.00000
O31 O 0.80612 0.46341 0.15687 1.00000
O32 O 0.29603 0.29283 0.91761 1.00000
O33 O 0.22581 0.72141 0.75173 1.00000
O34 O 0.93206 0.07456 0.33638 1.00000
O35 O 0.93864 0.81097 0.81762 1.00000
O36 O 0.06136 0.31097 0.68238 1.00000
O37 O 0.93206 0.42544 0.83638 1.00000
O38 O 0.50389 0.64835 0.44740 1.00000
O39 O 0.77419 0.22141 0.74827 1.00000
O40 O 0.54021 0.14080 0.57838 1.00000
O41 O 0.19388 0.53659 0.84313 1.00000
O42 O 0.29603 0.20717 0.41761 1.00000
O43 O 0.06136 0.18903 0.18238 1.00000
O44 O 0.54021 0.35920 0.07838 1.00000
O45 O 0.49611 0.14835 0.05260 1.00000
O46 O 0.00336 0.29181 0.47656 1.00000
O47 O 0.70397 0.79283 0.58239 1.00000
O48 O 0.50389 0.85165 0.94740 1.00000
