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KScSn(PO4)3

Alexandria ALEX

Alex-ID: agm010936008 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KScSn(PO4)3
Alex-ID
agm010936008
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
529.92
ų
Cell a
9.4506
Å
Cell b
9.4506
Å
Cell c
9.4506
Å
α angle
55.18
°
β angle
55.18
°
γ angle
55.18
°

Composition

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

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-2.7539
eV/atom
Corrected total energy
-273.4703
eV
Raw total energy
-256.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8282
Total magnetisation
2.0975
μB

Additional Information

Prototype ID

ABCD3E12_11_spg161

Decomposition

SnP2O7 ScPO4 KSn2(PO4)3 KO12 KScP2O7

Computed at

2024-11-17 09:33:51.769184

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: agm010936008).

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 agm010936008
data_agm010936008
_cell_length_a     9.45063
_cell_length_b     9.45063
_cell_length_c     9.45063
_cell_angle_alpha  55.17633
_cell_angle_beta   55.17633
_cell_angle_gamma  55.17633
_cell_volume       529.91540
_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 0.50134 0.50134 0.50134 1.00000
  K2 K 0.00134 0.00134 0.00134 1.00000
  Sc1 Sc 0.64848 0.64848 0.64848 1.00000
  Sc2 Sc 0.14848 0.14848 0.14848 1.00000
  Sn1 Sn 0.34742 0.34742 0.34742 1.00000
  Sn2 Sn 0.84742 0.84742 0.84742 1.00000
  P1 P 0.46645 0.04135 0.74105 1.00000
  P2 P 0.04135 0.74105 0.46645 1.00000
  P3 P 0.74105 0.46645 0.04135 1.00000
  P4 P 0.96645 0.24105 0.54135 1.00000
  P5 P 0.24105 0.54135 0.96645 1.00000
  P6 P 0.54135 0.96645 0.24105 1.00000
  O1 O 0.57821 0.79548 0.41213 1.00000
  O2 O 0.79548 0.41213 0.57821 1.00000
  O3 O 0.41213 0.57821 0.79548 1.00000
  O4 O 0.07821 0.91213 0.29548 1.00000
  O5 O 0.91213 0.29548 0.07821 1.00000
  O6 O 0.29548 0.07821 0.91213 1.00000
  O7 O 0.43766 0.21302 0.56440 1.00000
  O8 O 0.21302 0.56440 0.43766 1.00000
  O9 O 0.56440 0.43766 0.21302 1.00000
  O10 O 0.93766 0.06440 0.71302 1.00000
  O11 O 0.06440 0.71302 0.93766 1.00000
  O12 O 0.71302 0.93766 0.06440 1.00000
  O13 O 0.49234 0.87080 0.73285 1.00000
  O14 O 0.87080 0.73285 0.49234 1.00000
  O15 O 0.73285 0.49234 0.87080 1.00000
  O16 O 0.99234 0.23285 0.37080 1.00000
  O17 O 0.23285 0.37080 0.99234 1.00000
  O18 O 0.37080 0.99234 0.23285 1.00000
  O19 O 0.52447 0.13903 0.24352 1.00000
  O20 O 0.13903 0.24352 0.52447 1.00000
  O21 O 0.24352 0.52447 0.13903 1.00000
  O22 O 0.02447 0.74352 0.63903 1.00000
  O23 O 0.74352 0.63903 0.02447 1.00000
  O24 O 0.63903 0.02447 0.74352 1.00000
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