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Li2PaSnO6

Alexandria ALEX

Alex-ID: agm004949006 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li2PaSnO6
Alex-ID
agm004949006
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
124.59
ų
Cell a
5.3540
Å
Cell b
5.3540
Å
Cell c
5.8943
Å
α angle
63.00
°
β angle
62.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PaSnO6
Li
2.00 · 20.0%
Pa
1.00 · 10.0%
Sn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-2.7020
eV/atom
Corrected total energy
-74.0981
eV
Raw total energy
-69.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_759_spg155

Decomposition

LiO8 Li2SnO3 LiPa3O8 SnO2

Computed at

2022-07-25 11:02:43.418682

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: agm004949006).

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 agm004949006
data_agm004949006
_cell_length_a     5.35404
_cell_length_b     5.35396
_cell_length_c     5.89429
_cell_angle_alpha  62.99569
_cell_angle_beta   62.98183
_cell_angle_gamma  60.00293
_cell_volume       124.59262
_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 0.60293 0.60305 0.19097 1.00000
  Li2 Li 0.02961 0.02967 0.91122 1.00000
  Pa1 Pa 0.81615 0.81616 0.55151 1.00000
  Sn1 Sn 0.31612 0.31613 0.05162 1.00000
  O1 O 0.57532 0.20826 0.28409 1.00000
  O2 O 0.20820 0.93234 0.28406 1.00000
  O3 O 0.93220 0.57522 0.28424 1.00000
  O4 O 0.42416 0.69987 0.81924 1.00000
  O5 O 0.69997 0.05676 0.81917 1.00000
  O6 O 0.05695 0.42414 0.81907 1.00000
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