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HEAS Data Platform · Materials Science Database

K2Zn(PO3)4

Alexandria ALEX

Alex-ID: agm020122434 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Zn(PO3)4
Alex-ID
agm020122434
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,106.21
ų
Cell a
12.8912
Å
Cell b
7.8688
Å
Cell c
12.2582
Å
α angle
62.83
°
β angle
90.00
°
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
0.0148
eV/atom
Formation energy
-2.5955
eV/atom
Corrected total energy
-535.7385
eV
Raw total energy
-502.0286
eV

Electronic Structure

Indirect band gap
4.7840
eV
Direct band gap
4.7840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4D12_5_spg14

Decomposition

KZn(PO3)3 KPO3

Computed at

2024-10-31 07:48:40.868230

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: agm020122434).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm020122434
data_agm020122434
_cell_length_a     12.89117
_cell_length_b     7.86881
_cell_length_c     12.25816
_cell_angle_alpha  62.82753
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1106.21408
_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 0.85578 0.56224 0.83696 1.00000
  K2 K 0.88525 0.94806 0.13950 1.00000
  K3 K 0.11475 0.05194 0.86050 1.00000
  K4 K 0.61475 0.94806 0.63950 1.00000
  K5 K 0.35578 0.43776 0.66304 1.00000
  K6 K 0.38525 0.05194 0.36050 1.00000
  K7 K 0.14422 0.43776 0.16304 1.00000
  K8 K 0.64422 0.56224 0.33696 1.00000
  Zn1 Zn 0.35037 0.24057 0.01446 1.00000
  Zn2 Zn 0.14963 0.24057 0.51446 1.00000
  Zn3 Zn 0.85037 0.75943 0.48554 1.00000
  Zn4 Zn 0.64963 0.75943 0.98554 1.00000
  P1 P 0.17032 0.57060 0.84335 1.00000
  P2 P 0.58822 0.07493 0.08929 1.00000
  P3 P 0.43472 0.55139 0.13167 1.00000
  P4 P 0.68536 0.10800 0.30469 1.00000
  P5 P 0.93472 0.44861 0.36833 1.00000
  P6 P 0.08822 0.92507 0.41071 1.00000
  P7 P 0.31464 0.89200 0.69531 1.00000
  P8 P 0.56528 0.44861 0.86833 1.00000
  P9 P 0.06528 0.55139 0.63167 1.00000
  P10 P 0.81464 0.10800 0.80469 1.00000
  P11 P 0.41178 0.92507 0.91071 1.00000
  P12 P 0.67032 0.42940 0.65665 1.00000
  P13 P 0.82968 0.42940 0.15665 1.00000
  P14 P 0.91178 0.07493 0.58929 1.00000
  P15 P 0.18536 0.89200 0.19531 1.00000
  P16 P 0.32968 0.57060 0.34335 1.00000
  O1 O 0.28177 0.37475 0.41158 1.00000
  O2 O 0.52657 0.93998 0.88674 1.00000
  O3 O 0.75095 0.30276 0.26816 1.00000
  O4 O 0.07270 0.55142 0.76410 1.00000
  O5 O 0.85861 0.16240 0.67023 1.00000
  O6 O 0.42730 0.55142 0.26410 1.00000
  O7 O 0.02657 0.06002 0.61326 1.00000
  O8 O 0.78177 0.62525 0.08842 1.00000
  O9 O 0.57270 0.44858 0.73590 1.00000
  O10 O 0.64801 0.90080 0.10482 1.00000
  O11 O 0.35199 0.09920 0.89518 1.00000
  O12 O 0.92730 0.44858 0.23590 1.00000
  O13 O 0.63532 0.60247 0.86725 1.00000
  O14 O 0.38447 0.75670 0.04409 1.00000
  O15 O 0.04890 0.44953 0.39257 1.00000
  O16 O 0.45110 0.44953 0.89257 1.00000
  O17 O 0.47343 0.06002 0.11326 1.00000
  O18 O 0.24397 0.06222 0.65912 1.00000
  O19 O 0.14139 0.83760 0.32977 1.00000
  O20 O 0.74905 0.30276 0.76816 1.00000
  O21 O 0.10072 0.89555 0.11135 1.00000
  O22 O 0.75603 0.93778 0.34088 1.00000
  O23 O 0.36850 0.67191 0.41240 1.00000
  O24 O 0.13532 0.39753 0.63275 1.00000
  O25 O 0.39928 0.89555 0.61135 1.00000
  O26 O 0.25095 0.69724 0.23184 1.00000
  O27 O 0.21823 0.37475 0.91158 1.00000
  O28 O 0.60072 0.10445 0.38865 1.00000
  O29 O 0.89928 0.10445 0.88865 1.00000
  O30 O 0.36468 0.39753 0.13275 1.00000
  O31 O 0.85199 0.90080 0.60482 1.00000
  O32 O 0.63150 0.32809 0.58760 1.00000
  O33 O 0.86468 0.60247 0.36725 1.00000
  O34 O 0.74397 0.93778 0.84088 1.00000
  O35 O 0.25603 0.06222 0.15912 1.00000
  O36 O 0.54890 0.55047 0.10743 1.00000
  O37 O 0.97343 0.93998 0.38674 1.00000
  O38 O 0.24905 0.69724 0.73184 1.00000
  O39 O 0.14801 0.09920 0.39518 1.00000
  O40 O 0.64139 0.16240 0.17023 1.00000
  O41 O 0.35861 0.83760 0.82977 1.00000
  O42 O 0.86850 0.32809 0.08760 1.00000
  O43 O 0.71823 0.62525 0.58842 1.00000
  O44 O 0.95110 0.55047 0.60743 1.00000
  O45 O 0.13150 0.67191 0.91240 1.00000
  O46 O 0.88447 0.24330 0.45591 1.00000
  O47 O 0.61553 0.24330 0.95591 1.00000
  O48 O 0.11553 0.75670 0.54409 1.00000
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