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Tm12Sn6Pd

Alexandria ALEX

Alex-ID: agm003689686 · Space group: R-3 (#148)

Basic Information

Formula
Tm12Sn6Pd
Alex-ID
agm003689686
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
592.21
ų
Cell a
8.5428
Å
Cell b
8.5428
Å
Cell c
8.5428
Å
α angle
99.85
°
β angle
99.85
°
γ angle
99.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Sn6Pd
Tm
12.00 · 63.2%
Sn
6.00 · 31.6%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3130
eV/atom
Formation energy
-0.3814
eV/atom
Corrected total energy
-90.1147
eV
Raw total energy
-90.1147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3173
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C12_44_spg148

Decomposition

Tm2Pd Tm5Sn3

Computed at

2022-04-13 04:30:49.565220

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: agm003689686).

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 agm003689686
data_agm003689686
_cell_length_a     8.54280
_cell_length_b     8.54280
_cell_length_c     8.54280
_cell_angle_alpha  99.84525
_cell_angle_beta   99.84525
_cell_angle_gamma  99.84525
_cell_volume       592.20686
_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 0.80367 0.57789 0.44392 1.00000
  Tm2 Tm 0.44392 0.80367 0.57789 1.00000
  Tm3 Tm 0.57789 0.44392 0.80367 1.00000
  Tm4 Tm 0.19633 0.42211 0.55608 1.00000
  Tm5 Tm 0.55608 0.19633 0.42211 1.00000
  Tm6 Tm 0.42211 0.55608 0.19633 1.00000
  Tm7 Tm 0.05690 0.97715 0.31590 1.00000
  Tm8 Tm 0.02285 0.68410 0.94310 1.00000
  Tm9 Tm 0.68410 0.94310 0.02285 1.00000
  Tm10 Tm 0.94310 0.02285 0.68410 1.00000
  Tm11 Tm 0.97715 0.31590 0.05690 1.00000
  Tm12 Tm 0.31590 0.05690 0.97715 1.00000
  Sn1 Sn 0.68838 0.87781 0.36388 1.00000
  Sn2 Sn 0.63612 0.31162 0.12219 1.00000
  Sn3 Sn 0.12219 0.63612 0.31162 1.00000
  Sn4 Sn 0.31162 0.12219 0.63612 1.00000
  Sn5 Sn 0.36388 0.68838 0.87781 1.00000
  Sn6 Sn 0.87781 0.36388 0.68838 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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