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Tm12CdPd6

Alexandria ALEX

Alex-ID: agm003689263 · Space group: R-3 (#148)

Basic Information

Formula
Tm12CdPd6
Alex-ID
agm003689263
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
496.14
ų
Cell a
8.5630
Å
Cell b
8.5630
Å
Cell c
8.5630
Å
α angle
108.73
°
β angle
108.73
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12CdPd6
Tm
12.00 · 63.2%
Cd
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-0.5059
eV/atom
Corrected total energy
-95.3500
eV
Raw total energy
-95.3500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
16.0173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_39_spg148

Decomposition

Tm2Pd Tm4CdPd TmPd

Computed at

2022-04-13 04:24:39.214304

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: agm003689263).

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 agm003689263
data_agm003689263
_cell_length_a     8.56297
_cell_length_b     8.56297
_cell_length_c     8.56297
_cell_angle_alpha  108.73091
_cell_angle_beta   108.73091
_cell_angle_gamma  108.73091
_cell_volume       496.14452
_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 0.85366 0.62114 0.55635 1.00000
  Tm2 Tm 0.55635 0.85366 0.62114 1.00000
  Tm3 Tm 0.62114 0.55635 0.85366 1.00000
  Tm4 Tm 0.14634 0.37886 0.44365 1.00000
  Tm5 Tm 0.44365 0.14634 0.37886 1.00000
  Tm6 Tm 0.37886 0.44365 0.14634 1.00000
  Tm7 Tm 0.03280 0.86175 0.32695 1.00000
  Tm8 Tm 0.13825 0.67305 0.96720 1.00000
  Tm9 Tm 0.67305 0.96720 0.13825 1.00000
  Tm10 Tm 0.96720 0.13825 0.67305 1.00000
  Tm11 Tm 0.86175 0.32695 0.03280 1.00000
  Tm12 Tm 0.32695 0.03280 0.86175 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.70423 0.78307 0.35297 1.00000
  Pd2 Pd 0.64703 0.29577 0.21693 1.00000
  Pd3 Pd 0.21693 0.64703 0.29577 1.00000
  Pd4 Pd 0.29577 0.21693 0.64703 1.00000
  Pd5 Pd 0.35297 0.70423 0.78307 1.00000
  Pd6 Pd 0.78307 0.35297 0.70423 1.00000
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