Navigation

HEAS Data Platform · Materials Science Database

Li3(MnSn2)2

Alexandria ALEX

Alex-ID: agm012749034 · Space group: Cccm (#66)

Basic Information

Formula
Li3(MnSn2)2
Alex-ID
agm012749034
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
357.93
ų
Cell a
9.2411
Å
Cell b
9.2411
Å
Cell c
5.4544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(MnSn2)2
Li
6.00 · 33.3%
Mn
4.00 · 22.2%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
0.0078
eV/atom
Corrected total energy
-80.0433
eV
Raw total energy
-80.0433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.4418
Total magnetisation
11.2750
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

MnSn Mn LiSn

Computed at

2024-06-24 11:51:28.740433

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: agm012749034).

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 agm012749034
data_agm012749034
_cell_length_a     9.24113
_cell_length_b     9.24113
_cell_length_c     5.45443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.78747
_cell_volume       357.93216
_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 0.31138 0.68862 0.25000 1.00000
  Li2 Li 0.68862 0.31138 0.25000 1.00000
  Li3 Li 0.68862 0.31138 0.75000 1.00000
  Li4 Li 0.31138 0.68862 0.75000 1.00000
  Li5 Li 0.00000 0.00000 0.75000 1.00000
  Li6 Li 0.00000 0.00000 0.25000 1.00000
  Mn1 Mn 0.35299 0.99033 0.50000 1.00000
  Mn2 Mn 0.99033 0.35299 0.00000 1.00000
  Mn3 Mn 0.64701 0.00967 0.50000 1.00000
  Mn4 Mn 0.00967 0.64701 0.00000 1.00000
  Sn1 Sn 0.61970 0.70996 0.50000 1.00000
  Sn2 Sn 0.70996 0.61970 0.00000 1.00000
  Sn3 Sn 0.38030 0.29004 0.50000 1.00000
  Sn4 Sn 0.29004 0.38030 0.00000 1.00000
  Sn5 Sn 0.33294 0.00298 0.00000 1.00000
  Sn6 Sn 0.00298 0.33294 0.50000 1.00000
  Sn7 Sn 0.66706 0.99702 0.00000 1.00000
  Sn8 Sn 0.99702 0.66706 0.50000 1.00000
Get direct link