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Li3Mn4SnO8

Alexandria ALEX

Alex-ID: agm003219084 · Space group: P-1 (#2)

Basic Information

Formula
Li3Mn4SnO8
Alex-ID
agm003219084
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.19
ų
Cell a
6.2175
Å
Cell b
6.2105
Å
Cell c
6.2421
Å
α angle
119.39
°
β angle
119.79
°
γ angle
60.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn4SnO8
Li
3.00 · 18.8%
Mn
4.00 · 25.0%
Sn
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-2.0818
eV/atom
Corrected total energy
-119.3964
eV
Raw total energy
-107.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
1.4213
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiMn5O6 LiMn2O3 Li2SnO3

Computed at

2021-12-06 09:31:00.859037

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: agm003219084).

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 agm003219084
data_agm003219084
_cell_length_a     6.21748
_cell_length_b     6.21051
_cell_length_c     6.24213
_cell_angle_alpha  119.38570
_cell_angle_beta   119.79092
_cell_angle_gamma  60.54820
_cell_volume       172.19165
_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 0.99994 0.00008 0.50004 1.00000
  Li2 Li 0.99998 0.50006 0.00001 1.00000
  Li3 Li 0.49967 0.00032 0.00016 1.00000
  Mn1 Mn 0.00007 0.49993 0.49999 1.00000
  Mn2 Mn 0.50003 0.99997 0.50002 1.00000
  Mn3 Mn 0.50003 0.50002 0.50003 1.00000
  Mn4 Mn 0.99997 0.99996 0.99999 1.00000
  Sn1 Sn 0.50004 0.50000 0.00000 1.00000
  O1 O 0.24293 0.27624 0.74329 1.00000
  O2 O 0.75712 0.72368 0.25665 1.00000
  O3 O 0.77339 0.72693 0.72304 1.00000
  O4 O 0.22677 0.27290 0.27682 1.00000
  O5 O 0.26063 0.73716 0.23698 1.00000
  O6 O 0.72664 0.24702 0.22717 1.00000
  O7 O 0.27339 0.75294 0.77281 1.00000
  O8 O 0.73941 0.26278 0.76299 1.00000
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