Navigation

HEAS Data Platform · Materials Science Database

KZnP3HO10

Alexandria ALEX

Alex-ID: agm006331985 · Space group: P1 (#1)

Basic Information

Formula
KZnP3HO10
Alex-ID
agm006331985
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.94
ų
Cell a
6.3870
Å
Cell b
6.5352
Å
Cell c
6.4293
Å
α angle
86.00
°
β angle
106.69
°
γ angle
109.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnP3HO10
K
1.00 · 6.3%
Zn
1.00 · 6.3%
P
3.00 · 18.8%
H
1.00 · 6.3%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-2.3451
eV/atom
Corrected total energy
-108.9530
eV
Raw total energy
-101.9301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0834
eV
DOS at Fermi level
4.3587
Total magnetisation
1.0093
μB

Additional Information

Prototype ID

ABCD3E10_1_spg5

Decomposition

KP2H5O8 KZn(PO3)3 Zn2P2O7 KO12 PH3O4

Computed at

2024-04-07 11:05:51

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: agm006331985).

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 agm006331985
data_agm006331985
_cell_length_a     6.38698
_cell_length_b     6.53517
_cell_length_c     6.42933
_cell_angle_alpha  86.00355
_cell_angle_beta   106.68633
_cell_angle_gamma  109.01810
_cell_volume       242.94413
_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 0.44425 0.05729 0.05972 1.00000
  Zn1 Zn 0.01042 0.65058 0.32542 1.00000
  P1 P 0.51258 0.56582 0.41925 1.00000
  P2 P 0.91126 0.57187 0.79045 1.00000
  P3 P 0.10392 0.18890 0.45283 1.00000
  H1 H 0.94681 0.25161 0.76968 1.00000
  O1 O 0.65540 0.57240 0.26752 1.00000
  O2 O 0.36832 0.71409 0.37085 1.00000
  O3 O 0.83865 0.31771 0.81189 1.00000
  O4 O 0.12409 0.17372 0.69414 1.00000
  O5 O 0.03411 0.97573 0.32996 1.00000
  O6 O 0.99721 0.69158 0.00582 1.00000
  O7 O 0.94134 0.31301 0.32681 1.00000
  O8 O 0.67000 0.61529 0.66793 1.00000
  O9 O 0.36023 0.31592 0.42250 1.00000
  O10 O 0.08141 0.65380 0.65591 1.00000
Get direct link