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SnPO4

Alexandria ALEX

Alex-ID: agm002173641 · Space group: P2_1 (#4)

Basic Information

Formula
SnPO4
Alex-ID
agm002173641
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
175.06
ų
Cell a
4.8534
Å
Cell b
4.8747
Å
Cell c
8.3141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
62.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPO4
P
2.00 · 16.7%
Sn
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-2.2444
eV/atom
Corrected total energy
-85.4236
eV
Raw total energy
-79.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
6.4881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_556_spg4

Decomposition

SnP2O7 Sn3(PO4)2 SnO2

Computed at

2018-06-15 21:03:20

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: agm002173641).

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 agm002173641
data_agm002173641
_cell_length_a     4.85337
_cell_length_b     4.87467
_cell_length_c     8.31412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  62.87267
_cell_volume       175.06228
_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 0.41151 0.60183 0.00902 1.00000
  P2 P 0.58849 0.39817 0.50902 1.00000
  Sn1 Sn 0.91860 0.72163 0.70761 1.00000
  Sn2 Sn 0.08140 0.27837 0.20761 1.00000
  O1 O 0.69323 0.25778 0.33814 1.00000
  O2 O 0.30677 0.74222 0.83814 1.00000
  O3 O 0.80002 0.17507 0.64211 1.00000
  O4 O 0.61141 0.70423 0.52550 1.00000
  O5 O 0.19998 0.82493 0.14211 1.00000
  O6 O 0.75561 0.53897 0.02762 1.00000
  O7 O 0.24439 0.46103 0.52762 1.00000
  O8 O 0.38859 0.29577 0.02550 1.00000
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