K2Sn(PO4)2

Alexandria ALEX

Alex-ID: agm079119488 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K2Sn(PO4)2

Alex-ID

agm079119488

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

445.53

Å³

Cell a

7.3943

Cell b

7.3943

Cell c

9.1368

α angle

73.62

β angle

106.38

γ angle

107.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Sn(PO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0356

eV/atom

Formation energy

-2.5462

eV/atom

Corrected total energy

-179.5851

Raw total energy

-168.3485

Electronic Structure

Indirect band gap

3.2172

Direct band gap

3.2737

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D8_302_spg15

Decomposition

K2Sn(PO4)2

Computed at

2025-01-10 01:19:17

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: agm079119488).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm079119488
data_agm079119488
_cell_length_a     7.39429
_cell_length_b     7.39429
_cell_length_c     9.13682
_cell_angle_alpha  73.62279
_cell_angle_beta   106.37721
_cell_angle_gamma  107.90028
_cell_volume       445.53324
_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 0.27235 0.63713 0.08323 1.00000
  K2 K 0.72765 0.36287 0.91677 1.00000
  K3 K 0.63713 0.27235 0.41677 1.00000
  K4 K 0.36287 0.72765 0.58323 1.00000
  Sn1 Sn 0.99515 0.99515 0.75000 1.00000
  Sn2 Sn 0.00485 0.00485 0.25000 1.00000
  P1 P 0.27989 0.13467 0.06617 1.00000
  P2 P 0.72011 0.86533 0.93383 1.00000
  P3 P 0.13467 0.27989 0.43383 1.00000
  P4 P 0.86533 0.72011 0.56617 1.00000
  O1 O 0.76703 0.88364 0.56390 1.00000
  O2 O 0.23297 0.11636 0.43610 1.00000
  O3 O 0.88364 0.76703 0.93610 1.00000
  O4 O 0.11636 0.23297 0.06390 1.00000
  O5 O 0.75047 0.91849 0.09630 1.00000
  O6 O 0.24953 0.08151 0.90370 1.00000
  O7 O 0.91849 0.75047 0.40370 1.00000
  O8 O 0.08151 0.24953 0.59630 1.00000
  O9 O 0.93519 0.22507 0.30967 1.00000
  O10 O 0.06481 0.77493 0.69033 1.00000
  O11 O 0.22507 0.93519 0.19033 1.00000
  O12 O 0.77493 0.06481 0.80967 1.00000
  O13 O 0.48345 0.25431 0.11042 1.00000
  O14 O 0.51655 0.74569 0.88958 1.00000
  O15 O 0.25431 0.48345 0.38958 1.00000
  O16 O 0.74569 0.51655 0.61042 1.00000

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