Sn(PO3)3

Alexandria ALEX

Alex-ID: agm005995081 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Sn(PO3)3

Alex-ID

agm005995081

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

376.30

Å³

Cell a

6.8056

Cell b

7.8070

Cell c

8.6058

α angle

75.51

β angle

66.71

γ angle

64.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sn(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0584

eV/atom

Formation energy

-2.4298

eV/atom

Corrected total energy

-192.8868

Raw total energy

-180.2455

Electronic Structure

Indirect band gap

0.0662

Direct band gap

0.0662

DOS at Fermi level

7.5455

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

SnP2O7 SnP4O11

Computed at

2023-08-10 08:09:12.034671

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: agm005995081).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005995081
data_agm005995081
_cell_length_a     6.80560
_cell_length_b     7.80700
_cell_length_c     8.60579
_cell_angle_alpha  75.50603
_cell_angle_beta   66.70854
_cell_angle_gamma  64.15963
_cell_volume       376.29906
_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 0.02075 0.49684 0.99606 1.00000
  Sn2 Sn 0.48635 0.99684 0.49606 1.00000
  P1 P 0.80767 0.53258 0.66620 1.00000
  P2 P 0.99355 0.03258 0.16620 1.00000
  P3 P 0.00225 0.96157 0.83210 1.00000
  P4 P 0.20409 0.46157 0.33210 1.00000
  P5 P 0.59327 0.25336 0.72847 1.00000
  P6 P 0.42489 0.75336 0.22847 1.00000
  O1 O 0.32747 0.24798 0.33534 1.00000
  O2 O 0.08921 0.74798 0.83534 1.00000
  O3 O 0.41683 0.35092 0.88474 1.00000
  O4 O 0.34751 0.85092 0.38474 1.00000
  O5 O 0.16503 0.05856 0.71605 1.00000
  O6 O 0.06035 0.55856 0.21605 1.00000
  O7 O 0.66704 0.71335 0.10820 1.00000
  O8 O 0.51141 0.21335 0.60820 1.00000
  O9 O 0.84677 0.96853 0.33428 1.00000
  O10 O 0.85042 0.46853 0.83428 1.00000
  O11 O 0.62187 0.72652 0.65277 1.00000
  O12 O 0.99884 0.22652 0.15277 1.00000
  O13 O 0.39377 0.55094 0.28632 1.00000
  O14 O 0.76898 0.05094 0.78632 1.00000
  O15 O 0.75608 0.37261 0.61676 1.00000
  O16 O 0.25455 0.87261 0.11676 1.00000
  O17 O 0.90782 0.02376 0.02053 1.00000
  O18 O 0.04790 0.52376 0.52053 1.00000

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