Navigation

HEAS Data Platform · Materials Science Database

K2MgZn2(PO3)6

Alexandria ALEX

Alex-ID: agm005269653 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K2MgZn2(PO3)6
Alex-ID
agm005269653
Elements
5
Sites
29
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
421.31
ų
Cell a
6.9481
Å
Cell b
6.9481
Å
Cell c
10.0772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgZn2(PO3)6
K
2.00 · 6.9%
Mg
1.00 · 3.4%
Zn
2.00 · 6.9%
P
6.00 · 20.7%
O
18.00 · 62.1%

Energy & Stability

Energy above hull
0.2796
eV/atom
Formation energy
-2.3442
eV/atom
Corrected total energy
-196.0433
eV
Raw total energy
-183.4021
eV

Electronic Structure

Indirect band gap
0.7928
eV
Direct band gap
1.3588
eV
DOS at Fermi level
-0.1676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6E18_3_spg174

Decomposition

Zn2P2O7 K2Zn3(P2O7)2 KZn(PO3)3 KMg(PO3)3 ZnP2

Computed at

2023-05-12 12:38:32.150300

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: agm005269653).

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 agm005269653
data_agm005269653
_cell_length_a     6.94808
_cell_length_b     6.94808
_cell_length_c     10.07722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       421.30867
_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 0.66667 0.33333 0.68999 1.00000
  K2 K 0.66667 0.33333 0.31001 1.00000
  Mg1 Mg 0.66667 0.33333 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.75639 1.00000
  Zn2 Zn 0.33333 0.66667 0.24361 1.00000
  P1 P 0.20884 0.92807 0.50000 1.00000
  P2 P 0.71923 0.79116 0.50000 1.00000
  P3 P 0.72011 0.93086 0.00000 1.00000
  P4 P 0.07193 0.28077 0.50000 1.00000
  P5 P 0.06914 0.78925 0.00000 1.00000
  P6 P 0.21075 0.27989 0.00000 1.00000
  O1 O 0.09132 0.39993 0.62787 1.00000
  O2 O 0.30861 0.90868 0.62787 1.00000
  O3 O 0.09132 0.39993 0.37213 1.00000
  O4 O 0.30519 0.39941 0.12908 1.00000
  O5 O 0.60007 0.69139 0.62787 1.00000
  O6 O 0.30861 0.90868 0.37213 1.00000
  O7 O 0.60059 0.90578 0.12908 1.00000
  O8 O 0.30519 0.39941 0.87092 1.00000
  O9 O 0.60007 0.69139 0.37213 1.00000
  O10 O 0.60059 0.90578 0.87092 1.00000
  O11 O 0.09422 0.69481 0.12908 1.00000
  O12 O 0.09422 0.69481 0.87092 1.00000
  O13 O 0.23497 0.17646 0.50000 1.00000
  O14 O 0.94150 0.76503 0.50000 1.00000
  O15 O 0.94376 0.17543 0.00000 1.00000
  O16 O 0.82354 0.05850 0.50000 1.00000
  O17 O 0.82457 0.76833 0.00000 1.00000
  O18 O 0.23167 0.05624 0.00000 1.00000
Get direct link