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Tm12InSn6

Alexandria ALEX

Alex-ID: agm003689736 · Space group: R-3 (#148)

Basic Information

Formula
Tm12InSn6
Alex-ID
agm003689736
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
617.86
ų
Cell a
8.7196
Å
Cell b
8.7196
Å
Cell c
8.7196
Å
α angle
101.35
°
β angle
101.35
°
γ angle
101.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12InSn6
Tm
12.00 · 63.2%
In
1.00 · 5.3%
Sn
6.00 · 31.6%

Energy & Stability

Energy above hull
0.3610
eV/atom
Formation energy
-0.2817
eV/atom
Corrected total energy
-85.7971
eV
Raw total energy
-85.7971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4762
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Tm2In Tm5Sn3

Computed at

2022-04-12 23:22:43.906458

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: agm003689736).

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 agm003689736
data_agm003689736
_cell_length_a     8.71960
_cell_length_b     8.71960
_cell_length_c     8.71960
_cell_angle_alpha  101.35042
_cell_angle_beta   101.35042
_cell_angle_gamma  101.35042
_cell_volume       617.85557
_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
  Tm1 Tm 0.81322 0.58228 0.44320 1.00000
  Tm2 Tm 0.44320 0.81322 0.58228 1.00000
  Tm3 Tm 0.58228 0.44320 0.81322 1.00000
  Tm4 Tm 0.18678 0.41772 0.55680 1.00000
  Tm5 Tm 0.55680 0.18678 0.41772 1.00000
  Tm6 Tm 0.41772 0.55680 0.18678 1.00000
  Tm7 Tm 0.04767 0.94069 0.32585 1.00000
  Tm8 Tm 0.05931 0.67415 0.95233 1.00000
  Tm9 Tm 0.67415 0.95233 0.05931 1.00000
  Tm10 Tm 0.95233 0.05931 0.67415 1.00000
  Tm11 Tm 0.94069 0.32585 0.04767 1.00000
  Tm12 Tm 0.32585 0.04767 0.94069 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.68888 0.87107 0.38203 1.00000
  Sn2 Sn 0.61797 0.31112 0.12893 1.00000
  Sn3 Sn 0.12893 0.61797 0.31112 1.00000
  Sn4 Sn 0.31112 0.12893 0.61797 1.00000
  Sn5 Sn 0.38203 0.68888 0.87107 1.00000
  Sn6 Sn 0.87107 0.38203 0.68888 1.00000
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