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Tm12Sc6Sn

Alexandria ALEX

Alex-ID: agm003689641 · Space group: R-3 (#148)

Basic Information

Formula
Tm12Sc6Sn
Alex-ID
agm003689641
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
541.00
ų
Cell a
8.1527
Å
Cell b
8.1527
Å
Cell c
8.1527
Å
α angle
88.09
°
β angle
88.09
°
γ angle
88.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Sc6Sn
Tm
12.00 · 63.2%
Sc
6.00 · 31.6%
Sn
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-94.9106
eV
Raw total energy
-94.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
31.5116
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Tm3Sc2Sn3 Tm Sc

Computed at

2022-04-13 06:01:01.255262

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: agm003689641).

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 agm003689641
data_agm003689641
_cell_length_a     8.15272
_cell_length_b     8.15272
_cell_length_c     8.15272
_cell_angle_alpha  88.09036
_cell_angle_beta   88.09036
_cell_angle_gamma  88.09036
_cell_volume       541.00285
_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 0.78639 0.54119 0.43345 1.00000
  Tm2 Tm 0.43345 0.78639 0.54119 1.00000
  Tm3 Tm 0.54119 0.43345 0.78639 1.00000
  Tm4 Tm 0.21361 0.45881 0.56655 1.00000
  Tm5 Tm 0.56655 0.21361 0.45881 1.00000
  Tm6 Tm 0.45881 0.56655 0.21361 1.00000
  Tm7 Tm 0.00783 0.17466 0.36921 1.00000
  Tm8 Tm 0.82534 0.63079 0.99217 1.00000
  Tm9 Tm 0.63079 0.99217 0.82534 1.00000
  Tm10 Tm 0.99217 0.82534 0.63079 1.00000
  Tm11 Tm 0.17466 0.36921 0.00783 1.00000
  Tm12 Tm 0.36921 0.00783 0.17466 1.00000
  Sc1 Sc 0.74424 0.90245 0.28358 1.00000
  Sc2 Sc 0.71642 0.25576 0.09755 1.00000
  Sc3 Sc 0.09755 0.71642 0.25576 1.00000
  Sc4 Sc 0.25576 0.09755 0.71642 1.00000
  Sc5 Sc 0.28358 0.74424 0.90245 1.00000
  Sc6 Sc 0.90245 0.28358 0.74424 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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