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SnP2O7

Alexandria ALEX

Alex-ID: agm090212484 · Space group: Cc (#9)

Basic Information

Formula
SnP2O7
Alex-ID
agm090212484
Elements
3
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
268.46
ų
Cell a
7.1649
Å
Cell b
7.1649
Å
Cell c
10.4669
Å
α angle
54.10
°
β angle
125.90
°
γ angle
140.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnP2O7
Sn
2.00 · 10.0%
P
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-2.4845
eV/atom
Corrected total energy
-148.7493
eV
Raw total energy
-138.9172
eV

Electronic Structure

Indirect band gap
3.0732
eV
Direct band gap
3.1940
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_2024_spg9

Decomposition

SnP2O7

Computed at

2025-03-23 06:14:04

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: agm090212484).

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 agm090212484
data_agm090212484
_cell_length_a     7.16488
_cell_length_b     7.16488
_cell_length_c     10.46693
_cell_angle_alpha  54.09568
_cell_angle_beta   125.90432
_cell_angle_gamma  140.27867
_cell_volume       268.45741
_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
  Sn1 Sn 0.93570 0.30000 0.97834 1.00000
  Sn2 Sn 0.70000 0.06430 0.47834 1.00000
  P1 P 0.97669 0.77622 0.26949 1.00000
  P2 P 0.24591 0.46162 0.74663 1.00000
  P3 P 0.53838 0.75409 0.24663 1.00000
  P4 P 0.22378 0.02331 0.76949 1.00000
  O1 O 0.01490 0.69631 0.86391 1.00000
  O2 O 0.64979 0.05548 0.11427 1.00000
  O3 O 0.94452 0.35021 0.61427 1.00000
  O4 O 0.30369 0.98510 0.36391 1.00000
  O5 O 0.06704 0.08201 0.58569 1.00000
  O6 O 0.49606 0.75314 0.37439 1.00000
  O7 O 0.24686 0.50394 0.87439 1.00000
  O8 O 0.91799 0.93296 0.08569 1.00000
  O9 O 0.85753 0.47027 0.29054 1.00000
  O10 O 0.52495 0.74175 0.68144 1.00000
  O11 O 0.25825 0.47505 0.18144 1.00000
  O12 O 0.52973 0.14247 0.79054 1.00000
  O13 O 0.27329 0.20454 0.84516 1.00000
  O14 O 0.79546 0.72671 0.34516 1.00000
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