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LiSnPCO7

Alexandria ALEX

Alex-ID: agm005276749 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiSnPCO7
Alex-ID
agm005276749
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
341.63
ų
Cell a
6.5194
Å
Cell b
5.3367
Å
Cell c
9.8248
Å
α angle
88.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSnPCO7
Li
2.00 · 9.1%
Sn
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-2.2714
eV/atom
Corrected total energy
-160.4864
eV
Raw total energy
-150.6543
eV

Electronic Structure

Indirect band gap
3.2393
eV
Direct band gap
3.2490
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1308
μB

Additional Information

Prototype ID

ABCDE7_7_spg4

Decomposition

LiSn2(PO4)3 SnO2 Li3PO4 CO2

Computed at

2023-05-09 02:07:29.762892

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: agm005276749).

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 agm005276749
data_agm005276749
_cell_length_a     6.51945
_cell_length_b     5.33672
_cell_length_c     9.82476
_cell_angle_alpha  88.04451
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.62875
_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 0.58675 0.74193 0.88879 1.00000
  Li2 Li 0.08675 0.25807 0.11121 1.00000
  Sn1 Sn 0.72307 0.21478 0.64471 1.00000
  Sn2 Sn 0.22307 0.78522 0.35529 1.00000
  P1 P 0.22328 0.27780 0.56546 1.00000
  P2 P 0.72328 0.72220 0.43454 1.00000
  C1 C 0.76950 0.26394 0.90290 1.00000
  C2 C 0.26950 0.73606 0.09710 1.00000
  O1 O 0.32902 0.70899 0.97865 1.00000
  O2 O 0.73961 0.04407 0.84569 1.00000
  O3 O 0.73194 0.45625 0.81491 1.00000
  O4 O 0.03658 0.21127 0.65493 1.00000
  O5 O 0.41004 0.20833 0.65567 1.00000
  O6 O 0.72203 0.86249 0.57008 1.00000
  O7 O 0.22604 0.56379 0.52811 1.00000
  O8 O 0.72604 0.43621 0.47189 1.00000
  O9 O 0.22203 0.13751 0.42992 1.00000
  O10 O 0.91004 0.79167 0.34433 1.00000
  O11 O 0.53658 0.78873 0.34507 1.00000
  O12 O 0.23194 0.54375 0.18509 1.00000
  O13 O 0.23961 0.95593 0.15431 1.00000
  O14 O 0.82902 0.29101 0.02135 1.00000
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