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KSnPO4

Alexandria ALEX

Alex-ID: agm019804130 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KSnPO4
Alex-ID
agm019804130
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
268.76
ų
Cell a
6.5575
Å
Cell b
5.5062
Å
Cell c
8.0705
Å
α angle
90.00
°
β angle
112.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSnPO4
K
2.00 · 14.3%
Sn
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4418
eV/atom
Corrected total energy
-94.8802
eV
Raw total energy
-89.2619
eV

Electronic Structure

Indirect band gap
3.4817
eV
Direct band gap
3.6605
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_681_spg11

Decomposition

KSnPO4

Computed at

2024-12-05 23:17:37

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: agm019804130).

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 agm019804130
data_agm019804130
_cell_length_a     6.55753
_cell_length_b     5.50621
_cell_length_c     8.07051
_cell_angle_alpha  90.00000
_cell_angle_beta   112.73376
_cell_angle_gamma  90.00000
_cell_volume       268.76411
_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 0.76336 0.25000 0.48735 1.00000
  K2 K 0.23664 0.75000 0.51265 1.00000
  Sn1 Sn 0.69811 0.25000 0.94808 1.00000
  Sn2 Sn 0.30189 0.75000 0.05192 1.00000
  P1 P 0.19756 0.25000 0.22316 1.00000
  P2 P 0.80244 0.75000 0.77684 1.00000
  O1 O 0.64843 0.51938 0.73907 1.00000
  O2 O 0.35157 0.01938 0.26093 1.00000
  O3 O 0.35157 0.48062 0.26093 1.00000
  O4 O 0.64843 0.98062 0.73907 1.00000
  O5 O 0.06549 0.25000 0.34229 1.00000
  O6 O 0.93451 0.75000 0.65771 1.00000
  O7 O 0.04846 0.25000 0.01665 1.00000
  O8 O 0.95154 0.75000 0.98335 1.00000
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