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KZrSn(PO4)3

Alexandria ALEX

Alex-ID: agm010942797 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KZrSn(PO4)3
Alex-ID
agm010942797
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
532.86
ų
Cell a
9.4764
Å
Cell b
9.4764
Å
Cell c
9.4764
Å
α angle
55.08
°
β angle
55.08
°
γ angle
55.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrSn(PO4)3
K
2.00 · 5.6%
Zr
2.00 · 5.6%
Sn
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.8705
eV/atom
Corrected total energy
-282.0995
eV
Raw total energy
-265.2445
eV

Electronic Structure

Indirect band gap
3.0816
eV
Direct band gap
3.0816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

KSn2(PO4)3 KZr2(PO4)3

Computed at

2024-09-30 21:13:11.704557

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: agm010942797).

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 agm010942797
data_agm010942797
_cell_length_a     9.47636
_cell_length_b     9.47636
_cell_length_c     9.47636
_cell_angle_alpha  55.07866
_cell_angle_beta   55.07866
_cell_angle_gamma  55.07866
_cell_volume       532.86121
_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 0.50045 0.50045 0.50045 1.00000
  K2 K 0.00045 0.00045 0.00045 1.00000
  Zr1 Zr 0.35197 0.35197 0.35197 1.00000
  Zr2 Zr 0.85197 0.85197 0.85197 1.00000
  Sn1 Sn 0.65224 0.65224 0.65224 1.00000
  Sn2 Sn 0.15224 0.15224 0.15224 1.00000
  P1 P 0.53208 0.26075 0.95755 1.00000
  P2 P 0.95755 0.53208 0.26075 1.00000
  P3 P 0.26075 0.95755 0.53208 1.00000
  P4 P 0.03208 0.45755 0.76075 1.00000
  P5 P 0.76075 0.03208 0.45755 1.00000
  P6 P 0.45755 0.76075 0.03208 1.00000
  O1 O 0.42277 0.58697 0.20200 1.00000
  O2 O 0.20200 0.42277 0.58697 1.00000
  O3 O 0.58697 0.20200 0.42277 1.00000
  O4 O 0.92277 0.70200 0.08697 1.00000
  O5 O 0.08697 0.92277 0.70200 1.00000
  O6 O 0.70200 0.08697 0.92277 1.00000
  O7 O 0.56260 0.43566 0.78786 1.00000
  O8 O 0.78786 0.56260 0.43566 1.00000
  O9 O 0.43566 0.78786 0.56260 1.00000
  O10 O 0.06260 0.28786 0.93566 1.00000
  O11 O 0.93566 0.06260 0.28786 1.00000
  O12 O 0.28786 0.93566 0.06260 1.00000
  O13 O 0.50826 0.26512 0.12971 1.00000
  O14 O 0.12971 0.50826 0.26512 1.00000
  O15 O 0.26512 0.12971 0.50826 1.00000
  O16 O 0.00826 0.62971 0.76512 1.00000
  O17 O 0.76512 0.00826 0.62971 1.00000
  O18 O 0.62971 0.76512 0.00826 1.00000
  O19 O 0.47642 0.75831 0.85946 1.00000
  O20 O 0.85946 0.47642 0.75831 1.00000
  O21 O 0.75831 0.85946 0.47642 1.00000
  O22 O 0.97642 0.35946 0.25831 1.00000
  O23 O 0.25831 0.97642 0.35946 1.00000
  O24 O 0.35946 0.25831 0.97642 1.00000
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