Navigation

HEAS Data Platform · Materials Science Database

SnPO4

Alexandria ALEX

Alex-ID: agm002173643 · Space group: Cm (#8)

Basic Information

Formula
SnPO4
Alex-ID
agm002173643
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.08
ų
Cell a
6.8864
Å
Cell b
4.8040
Å
Cell c
5.0581
Å
α angle
120.99
°
β angle
85.58
°
γ angle
135.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPO4
P
1.00 · 16.7%
Sn
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-2.2419
eV/atom
Corrected total energy
-42.6971
eV
Raw total energy
-39.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_281_spg121

Decomposition

SnP2O7 Sn3(PO4)2 SnO2

Computed at

2018-05-26 00:22:37

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: agm002173643).

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 agm002173643
data_agm002173643
_cell_length_a     6.88637
_cell_length_b     4.80397
_cell_length_c     5.05807
_cell_angle_alpha  120.98724
_cell_angle_beta   85.57614
_cell_angle_gamma  135.86894
_cell_volume       87.08032
_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
  P1 P 0.72707 0.43767 0.22936 1.00000
  Sn1 Sn 0.12121 0.31976 0.11184 1.00000
  O1 O 0.75732 0.76605 0.18943 1.00000
  O2 O 0.99899 0.80267 0.59197 1.00000
  O3 O 0.75488 0.14653 0.93591 1.00000
  O4 O 0.39053 0.02733 0.19150 1.00000
Get direct link