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LiMg4SnO8

Alexandria ALEX

Alex-ID: agm005258924 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
LiMg4SnO8
Alex-ID
agm005258924
Elements
4
Sites
28
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
319.26
ų
Cell a
6.0535
Å
Cell b
6.0535
Å
Cell c
10.0603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg4SnO8
Li
2.00 · 7.1%
Mg
8.00 · 28.6%
Sn
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
-2.2777
eV/atom
Corrected total energy
-167.6963
eV
Raw total energy
-156.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4227
Total magnetisation
6.0453
μB

Additional Information

Prototype ID

ABC4D8_67_spg186

Decomposition

LiO8 Mg2SnO4 Li2SnO3 MgO

Computed at

2023-05-11 15:45:41.952144

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: agm005258924).

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 agm005258924
data_agm005258924
_cell_length_a     6.05346
_cell_length_b     6.05346
_cell_length_c     10.06035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       319.26440
_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 0.00000 0.00000 0.82126 1.00000
  Li2 Li 0.00000 0.00000 0.32126 1.00000
  Mg1 Mg 0.82990 0.65979 0.60295 1.00000
  Mg2 Mg 0.82990 0.17010 0.60295 1.00000
  Mg3 Mg 0.17010 0.34021 0.10295 1.00000
  Mg4 Mg 0.34021 0.17010 0.60295 1.00000
  Mg5 Mg 0.17010 0.82990 0.10295 1.00000
  Mg6 Mg 0.65979 0.82990 0.10295 1.00000
  Mg7 Mg 0.66667 0.33333 0.90926 1.00000
  Mg8 Mg 0.33333 0.66667 0.40926 1.00000
  Sn1 Sn 0.66667 0.33333 0.32668 1.00000
  Sn2 Sn 0.33333 0.66667 0.82668 1.00000
  O1 O 0.48488 0.96977 0.96826 1.00000
  O2 O 0.48488 0.51512 0.96826 1.00000
  O3 O 0.51512 0.03023 0.46826 1.00000
  O4 O 0.03023 0.51512 0.96826 1.00000
  O5 O 0.51512 0.48488 0.46826 1.00000
  O6 O 0.96977 0.48488 0.46826 1.00000
  O7 O 0.66667 0.33333 0.71296 1.00000
  O8 O 0.33333 0.66667 0.21296 1.00000
  O9 O 0.16375 0.32749 0.72030 1.00000
  O10 O 0.16375 0.83625 0.72030 1.00000
  O11 O 0.83625 0.67251 0.22030 1.00000
  O12 O 0.67251 0.83625 0.72030 1.00000
  O13 O 0.83625 0.16375 0.22030 1.00000
  O14 O 0.32749 0.16375 0.22030 1.00000
  O15 O 0.00000 0.00000 0.00530 1.00000
  O16 O 0.00000 0.00000 0.50530 1.00000
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