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K3Zn4(PO3)12

Alexandria ALEX

Alex-ID: agm008690722 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3Zn4(PO3)12
Alex-ID
agm008690722
Elements
4
Sites
55
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
778.79
ų
Cell a
9.4436
Å
Cell b
9.4436
Å
Cell c
12.2771
Å
α angle
58.90
°
β angle
58.90
°
γ angle
63.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Zn4(PO3)12
K
3.00 · 5.5%
Zn
4.00 · 7.3%
P
12.00 · 21.8%
O
36.00 · 65.5%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-2.5112
eV/atom
Corrected total energy
-389.9504
eV
Raw total energy
-364.6679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0917
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C12D36_2_spg12

Decomposition

Zn(PO3)2 ZnP4O11 KZn(PO3)3 KO12

Computed at

2024-11-18 03:18:04.383210

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: agm008690722).

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 agm008690722
data_agm008690722
_cell_length_a     9.44365
_cell_length_b     9.44365
_cell_length_c     12.27712
_cell_angle_alpha  58.89518
_cell_angle_beta   58.89518
_cell_angle_gamma  63.61169
_cell_volume       778.79257
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.77176 0.22824 0.50000 1.00000
  K3 K 0.22824 0.77176 0.50000 1.00000
  Zn1 Zn 0.79865 0.79865 0.90875 1.00000
  Zn2 Zn 0.20135 0.20135 0.09125 1.00000
  Zn3 Zn 0.24606 0.24606 0.57705 1.00000
  Zn4 Zn 0.75394 0.75394 0.42295 1.00000
  P1 P 0.57872 0.16069 0.30164 1.00000
  P2 P 0.83931 0.42128 0.69836 1.00000
  P3 P 0.42128 0.83931 0.69836 1.00000
  P4 P 0.16069 0.57872 0.30164 1.00000
  P5 P 0.80125 0.39543 0.12770 1.00000
  P6 P 0.60457 0.19875 0.87230 1.00000
  P7 P 0.19875 0.60457 0.87230 1.00000
  P8 P 0.39543 0.80125 0.12770 1.00000
  P9 P 0.66910 0.66910 0.23398 1.00000
  P10 P 0.33090 0.33090 0.76602 1.00000
  P11 P 0.22477 0.22477 0.33758 1.00000
  P12 P 0.77523 0.77523 0.66242 1.00000
  O1 O 0.64318 0.32708 0.17097 1.00000
  O2 O 0.67292 0.35682 0.82903 1.00000
  O3 O 0.35682 0.67292 0.82903 1.00000
  O4 O 0.32708 0.64318 0.17097 1.00000
  O5 O 0.71313 0.00314 0.28219 1.00000
  O6 O 0.99686 0.28687 0.71781 1.00000
  O7 O 0.28687 0.99686 0.71781 1.00000
  O8 O 0.00314 0.71313 0.28219 1.00000
  O9 O 0.42839 0.17439 0.26772 1.00000
  O10 O 0.82561 0.57161 0.73228 1.00000
  O11 O 0.57161 0.82561 0.73228 1.00000
  O12 O 0.17439 0.42839 0.26772 1.00000
  O13 O 0.50928 0.18902 0.43212 1.00000
  O14 O 0.81098 0.49072 0.56788 1.00000
  O15 O 0.49072 0.81098 0.56788 1.00000
  O16 O 0.18902 0.50928 0.43212 1.00000
  O17 O 0.94233 0.24048 0.15530 1.00000
  O18 O 0.75952 0.05767 0.84470 1.00000
  O19 O 0.05767 0.75952 0.84470 1.00000
  O20 O 0.24048 0.94233 0.15530 1.00000
  O21 O 0.82665 0.53407 0.98876 1.00000
  O22 O 0.46593 0.17335 0.01124 1.00000
  O23 O 0.17335 0.46593 0.01124 1.00000
  O24 O 0.53407 0.82665 0.98876 1.00000
  O25 O 0.72950 0.47357 0.24396 1.00000
  O26 O 0.52643 0.27050 0.75604 1.00000
  O27 O 0.27050 0.52643 0.75604 1.00000
  O28 O 0.47357 0.72950 0.24396 1.00000
  O29 O 0.65426 0.65426 0.36704 1.00000
  O30 O 0.34574 0.34574 0.63296 1.00000
  O31 O 0.77717 0.77717 0.09981 1.00000
  O32 O 0.22283 0.22283 0.90019 1.00000
  O33 O 0.15585 0.15585 0.29296 1.00000
  O34 O 0.84415 0.84415 0.70704 1.00000
  O35 O 0.16646 0.16646 0.49068 1.00000
  O36 O 0.83354 0.83354 0.50932 1.00000
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