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SnP2O7

Alexandria ALEX

Alex-ID: agm005246531 · Space group: P-1 (#2)

Basic Information

Formula
SnP2O7
Alex-ID
agm005246531
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
273.22
ų
Cell a
6.5352
Å
Cell b
6.6114
Å
Cell c
7.1696
Å
α angle
92.44
°
β angle
117.83
°
γ angle
91.85
°

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
0.1010
eV/atom
Formation energy
-2.4296
eV/atom
Corrected total energy
-147.6527
eV
Raw total energy
-137.8207
eV

Electronic Structure

Indirect band gap
2.0314
eV
Direct band gap
2.1124
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0919
μB

Additional Information

Prototype ID

AB2C7_169_spg2

Decomposition

SnP2O7

Computed at

2023-05-08 15:08:25.546240

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: agm005246531).

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 agm005246531
data_agm005246531
_cell_length_a     6.53520
_cell_length_b     6.61137
_cell_length_c     7.16955
_cell_angle_alpha  92.44394
_cell_angle_beta   117.82820
_cell_angle_gamma  91.85006
_cell_volume       273.22039
_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 0.09512 0.34281 0.20955 1.00000
  Sn2 Sn 0.90488 0.65719 0.79045 1.00000
  P1 P 0.32535 0.62877 0.65949 1.00000
  P2 P 0.67465 0.37123 0.34051 1.00000
  P3 P 0.21539 0.86007 0.28599 1.00000
  P4 P 0.78461 0.13993 0.71401 1.00000
  O1 O 0.41155 0.33818 0.21708 1.00000
  O2 O 0.55382 0.12273 0.70019 1.00000
  O3 O 0.44618 0.87727 0.29981 1.00000
  O4 O 0.94559 0.96136 0.78108 1.00000
  O5 O 0.20943 0.80304 0.50120 1.00000
  O6 O 0.23108 0.64136 0.81841 1.00000
  O7 O 0.05780 0.66622 0.12593 1.00000
  O8 O 0.58845 0.66182 0.78292 1.00000
  O9 O 0.79057 0.19696 0.49880 1.00000
  O10 O 0.24543 0.42783 0.52231 1.00000
  O11 O 0.05441 0.03864 0.21892 1.00000
  O12 O 0.94220 0.33378 0.87407 1.00000
  O13 O 0.76892 0.35864 0.18159 1.00000
  O14 O 0.75457 0.57217 0.47769 1.00000
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