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Ba2Li3Mg12Sn

Alexandria ALEX

Alex-ID: agm004499433 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Li3Mg12Sn
Alex-ID
agm004499433
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
515.91
ų
Cell a
12.3971
Å
Cell b
12.3971
Å
Cell c
12.3971
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3Mg12Sn
Ba
2.00 · 11.1%
Li
3.00 · 16.7%
Mg
12.00 · 66.7%
Sn
1.00 · 5.6%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
0.0883
eV/atom
Corrected total energy
-31.1353
eV
Raw total energy
-31.1353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

Li3Mg5 BaLi2Sn BaMgSn Ba2Mg17

Computed at

2022-06-21 14:40:28.385943

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: agm004499433).

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 agm004499433
data_agm004499433
_cell_length_a     12.39707
_cell_length_b     12.39707
_cell_length_c     12.39707
_cell_angle_alpha  33.46351
_cell_angle_beta   33.46351
_cell_angle_gamma  33.46351
_cell_volume       515.91263
_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
  Ba1 Ba 0.64234 0.64234 0.64234 1.00000
  Ba2 Ba 0.35766 0.35766 0.35766 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.40813 0.40813 0.81813 1.00000
  Mg2 Mg 0.90661 0.90661 0.38942 1.00000
  Mg3 Mg 0.38942 0.90661 0.90661 1.00000
  Mg4 Mg 0.81813 0.40813 0.40813 1.00000
  Mg5 Mg 0.90661 0.38942 0.90661 1.00000
  Mg6 Mg 0.40813 0.81813 0.40813 1.00000
  Mg7 Mg 0.59187 0.59187 0.18187 1.00000
  Mg8 Mg 0.09339 0.09339 0.61058 1.00000
  Mg9 Mg 0.61058 0.09339 0.09339 1.00000
  Mg10 Mg 0.18187 0.59187 0.59187 1.00000
  Mg11 Mg 0.09339 0.61058 0.09339 1.00000
  Mg12 Mg 0.59187 0.18187 0.59187 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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