Navigation

HEAS Data Platform · Materials Science Database

LiSn2P4H3O16

Alexandria ALEX

Alex-ID: agm005290809 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiSn2P4H3O16
Alex-ID
agm005290809
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
299.73
ų
Cell a
4.9731
Å
Cell b
7.6233
Å
Cell c
8.1336
Å
α angle
89.53
°
β angle
91.08
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSn2P4H3O16
Li
1.00 · 3.8%
Sn
2.00 · 7.7%
P
4.00 · 15.4%
H
3.00 · 11.5%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-2.3272
eV/atom
Corrected total energy
-181.1167
eV
Raw total energy
-169.8801
eV

Electronic Structure

Indirect band gap
3.2595
eV
Direct band gap
3.2595
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4E16_10_spg1

Decomposition

SnPHO5 SnP2O7 LiP(HO2)2

Computed at

2023-05-10 14:22:49.207058

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: agm005290809).

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 agm005290809
data_agm005290809
_cell_length_a     4.97309
_cell_length_b     7.62332
_cell_length_c     8.13356
_cell_angle_alpha  89.52597
_cell_angle_beta   91.07618
_cell_angle_gamma  103.54263
_cell_volume       299.72576
_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 0.44927 0.86754 0.11236 1.00000
  Sn1 Sn 0.50895 0.00235 0.50496 1.00000
  Sn2 Sn 0.99722 0.49182 0.99572 1.00000
  P1 P 0.13120 0.25820 0.65460 1.00000
  P2 P 0.37690 0.23414 0.15103 1.00000
  P3 P 0.63355 0.76360 0.84740 1.00000
  P4 P 0.88745 0.73750 0.34493 1.00000
  H1 H 0.03840 0.01080 0.00927 1.00000
  H2 H 0.10291 0.49546 0.51672 1.00000
  H3 H 0.59141 0.52603 0.49030 1.00000
  O1 O 0.12459 0.84623 0.44981 1.00000
  O2 O 0.98999 0.68940 0.17847 1.00000
  O3 O 0.16612 0.35287 0.17229 1.00000
  O4 O 0.25579 0.44230 0.55754 1.00000
  O5 O 0.37446 0.66937 0.95025 1.00000
  O6 O 0.54358 0.80711 0.67153 1.00000
  O7 O 0.23861 0.05016 0.06598 1.00000
  O8 O 0.36544 0.15852 0.67133 1.00000
  O9 O 0.65297 0.84115 0.32488 1.00000
  O10 O 0.76713 0.93068 0.94730 1.00000
  O11 O 0.48092 0.18436 0.32036 1.00000
  O12 O 0.61671 0.33333 0.04549 1.00000
  O13 O 0.77763 0.55286 0.43901 1.00000
  O14 O 0.82134 0.62854 0.82389 1.00000
  O15 O 0.04226 0.30384 0.82391 1.00000
  O16 O 0.89544 0.15327 0.54613 1.00000
Get direct link