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Tm12Sn4S

Alexandria ALEX

Alex-ID: agm099698196 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tm12Sn4S
Alex-ID
agm099698196
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
453.49
ų
Cell a
9.5704
Å
Cell b
9.5704
Å
Cell c
4.9512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Sn4S
Tm
12.00 · 70.6%
Sn
4.00 · 23.5%
S
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.5789
eV/atom
Corrected total energy
-83.6384
eV
Raw total energy
-82.9750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.1768
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Tm10Sn6S Tm4S3 Tm

Computed at

2025-04-21 12:03:19

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: agm099698196).

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 agm099698196
data_agm099698196
_cell_length_a     9.57039
_cell_length_b     9.57039
_cell_length_c     4.95122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.49404
_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 0.00000 0.73120 0.50000 1.00000
  Tm2 Tm 0.50000 0.74485 0.50000 1.00000
  Tm3 Tm 0.00000 0.26880 0.50000 1.00000
  Tm4 Tm 0.50000 0.25515 0.50000 1.00000
  Tm5 Tm 0.73120 0.00000 0.50000 1.00000
  Tm6 Tm 0.26880 0.00000 0.50000 1.00000
  Tm7 Tm 0.74485 0.50000 0.50000 1.00000
  Tm8 Tm 0.25515 0.50000 0.50000 1.00000
  Tm9 Tm 0.00000 0.00000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.00000 1.00000
  Tm11 Tm 0.00000 0.50000 0.00000 1.00000
  Tm12 Tm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.75106 0.75106 0.00000 1.00000
  Sn2 Sn 0.24894 0.75106 0.00000 1.00000
  Sn3 Sn 0.75106 0.24894 0.00000 1.00000
  Sn4 Sn 0.24894 0.24894 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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