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LiSnP2O7

Alexandria ALEX

Alex-ID: agm005243573 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiSnP2O7
Alex-ID
agm005243573
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.43
ų
Cell a
5.3341
Å
Cell b
7.0517
Å
Cell c
8.6897
Å
α angle
69.25
°
β angle
90.30
°
γ angle
88.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSnP2O7
Li
2.00 · 9.1%
Sn
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-2.4859
eV/atom
Corrected total energy
-157.5786
eV
Raw total energy
-147.7465
eV

Electronic Structure

Indirect band gap
1.5764
eV
Direct band gap
2.2334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_253_spg1

Decomposition

Li4P2O7 Sn2P2O7 SnP2O7

Computed at

2023-05-09 03:44:38.320201

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: agm005243573).

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 agm005243573
data_agm005243573
_cell_length_a     5.33408
_cell_length_b     7.05165
_cell_length_c     8.68974
_cell_angle_alpha  69.25244
_cell_angle_beta   90.29807
_cell_angle_gamma  88.05934
_cell_volume       305.43307
_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
  Li1 Li 0.34612 0.83603 0.02782 1.00000
  Li2 Li 0.73121 0.07459 0.39315 1.00000
  Sn1 Sn 0.80248 0.72764 0.27316 1.00000
  Sn2 Sn 0.21329 0.24938 0.72365 1.00000
  P1 P 0.73181 0.92855 0.81540 1.00000
  P2 P 0.33021 0.41273 0.31975 1.00000
  P3 P 0.23837 0.10755 0.17185 1.00000
  P4 P 0.69664 0.58122 0.69335 1.00000
  O1 O 0.59751 0.33878 0.36364 1.00000
  O2 O 0.99056 0.99766 0.74312 1.00000
  O3 O 0.00282 0.00943 0.25997 1.00000
  O4 O 0.43311 0.49145 0.71122 1.00000
  O5 O 0.29007 0.64163 0.23348 1.00000
  O6 O 0.22643 0.12366 0.98660 1.00000
  O7 O 0.74084 0.74741 0.52996 1.00000
  O8 O 0.70621 0.69439 0.82650 1.00000
  O9 O 0.48348 0.00586 0.25154 1.00000
  O10 O 0.69860 0.91130 0.99158 1.00000
  O11 O 0.89691 0.40824 0.75066 1.00000
  O12 O 0.15252 0.33612 0.47180 1.00000
  O13 O 0.21984 0.33381 0.17712 1.00000
  O14 O 0.51043 0.05435 0.70584 1.00000
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