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KZrSc(PO4)3

Alexandria ALEX

Alex-ID: agm010956067 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KZrSc(PO4)3
Alex-ID
agm010956067
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
548.56
ų
Cell a
9.5437
Å
Cell b
9.5437
Å
Cell c
9.5437
Å
α angle
55.37
°
β angle
55.37
°
γ angle
55.37
°

Composition

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

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-3.0773
eV/atom
Corrected total energy
-294.2044
eV
Raw total energy
-277.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7456
Total magnetisation
2.0070
μB

Additional Information

Prototype ID

ABCD3E12_11_spg161

Decomposition

ScPO4 ZrP2O7 KZr2(PO4)3 KO12 KScP2O7

Computed at

2024-09-05 10:45:53.122024

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: agm010956067).

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 agm010956067
data_agm010956067
_cell_length_a     9.54366
_cell_length_b     9.54366
_cell_length_c     9.54366
_cell_angle_alpha  55.37125
_cell_angle_beta   55.37125
_cell_angle_gamma  55.37125
_cell_volume       548.55841
_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 0.49844 0.49844 0.49844 1.00000
  K2 K 0.99844 0.99844 0.99844 1.00000
  Zr1 Zr 0.64923 0.64923 0.64923 1.00000
  Zr2 Zr 0.14923 0.14923 0.14923 1.00000
  Sc1 Sc 0.35039 0.35039 0.35039 1.00000
  Sc2 Sc 0.85039 0.85039 0.85039 1.00000
  P1 P 0.03871 0.74781 0.46449 1.00000
  P2 P 0.74781 0.46449 0.03871 1.00000
  P3 P 0.46449 0.03871 0.74781 1.00000
  P4 P 0.24781 0.53871 0.96449 1.00000
  P5 P 0.53871 0.96449 0.24781 1.00000
  P6 P 0.96449 0.24781 0.53871 1.00000
  O1 O 0.79491 0.42193 0.56832 1.00000
  O2 O 0.42193 0.56832 0.79491 1.00000
  O3 O 0.56832 0.79491 0.42193 1.00000
  O4 O 0.92193 0.29491 0.06832 1.00000
  O5 O 0.29491 0.06832 0.92193 1.00000
  O6 O 0.06832 0.92193 0.29491 1.00000
  O7 O 0.20834 0.57914 0.42867 1.00000
  O8 O 0.57914 0.42867 0.20834 1.00000
  O9 O 0.42867 0.20834 0.57914 1.00000
  O10 O 0.07914 0.70834 0.92867 1.00000
  O11 O 0.70834 0.92867 0.07914 1.00000
  O12 O 0.92867 0.07914 0.70834 1.00000
  O13 O 0.86947 0.73628 0.48998 1.00000
  O14 O 0.73628 0.48998 0.86947 1.00000
  O15 O 0.48998 0.86947 0.73628 1.00000
  O16 O 0.23628 0.36947 0.98998 1.00000
  O17 O 0.36947 0.98998 0.23628 1.00000
  O18 O 0.98998 0.23628 0.36947 1.00000
  O19 O 0.13222 0.26095 0.51071 1.00000
  O20 O 0.26095 0.51071 0.13222 1.00000
  O21 O 0.51071 0.13222 0.26095 1.00000
  O22 O 0.76095 0.63222 0.01071 1.00000
  O23 O 0.63222 0.01071 0.76095 1.00000
  O24 O 0.01071 0.76095 0.63222 1.00000
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