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Tb12SnPd6

Alexandria ALEX

Alex-ID: agm003689693 · Space group: R-3 (#148)

Basic Information

Formula
Tb12SnPd6
Alex-ID
agm003689693
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
523.73
ų
Cell a
8.7328
Å
Cell b
8.7328
Å
Cell c
8.7328
Å
α angle
108.87
°
β angle
108.87
°
γ angle
108.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12SnPd6
Tb
12.00 · 63.2%
Sn
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-0.5213
eV/atom
Corrected total energy
-100.6533
eV
Raw total energy
-100.6533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2428
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_39_spg148

Decomposition

Tb3Pd Tb5Sn3 TbPd

Computed at

2022-04-13 04:45:54.086993

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: agm003689693).

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 agm003689693
data_agm003689693
_cell_length_a     8.73285
_cell_length_b     8.73285
_cell_length_c     8.73285
_cell_angle_alpha  108.87305
_cell_angle_beta   108.87305
_cell_angle_gamma  108.87305
_cell_volume       523.72569
_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
  Tb1 Tb 0.85217 0.61706 0.55653 1.00000
  Tb2 Tb 0.55653 0.85217 0.61706 1.00000
  Tb3 Tb 0.61706 0.55653 0.85217 1.00000
  Tb4 Tb 0.14783 0.38294 0.44347 1.00000
  Tb5 Tb 0.44347 0.14783 0.38294 1.00000
  Tb6 Tb 0.38294 0.44347 0.14783 1.00000
  Tb7 Tb 0.03198 0.85820 0.32514 1.00000
  Tb8 Tb 0.14180 0.67486 0.96802 1.00000
  Tb9 Tb 0.67486 0.96802 0.14180 1.00000
  Tb10 Tb 0.96802 0.14180 0.67486 1.00000
  Tb11 Tb 0.85820 0.32514 0.03198 1.00000
  Tb12 Tb 0.32514 0.03198 0.85820 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.70952 0.78018 0.35116 1.00000
  Pd2 Pd 0.64884 0.29048 0.21982 1.00000
  Pd3 Pd 0.21982 0.64884 0.29048 1.00000
  Pd4 Pd 0.29048 0.21982 0.64884 1.00000
  Pd5 Pd 0.35116 0.70952 0.78018 1.00000
  Pd6 Pd 0.78018 0.35116 0.70952 1.00000
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