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TbThPd6

Alexandria ALEX

Alex-ID: agm070180083 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
TbThPd6
Alex-ID
agm070180083
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
146.22
ų
Cell a
5.9064
Å
Cell b
5.9064
Å
Cell c
4.8400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbThPd6
Tb
1.00 · 12.5%
Th
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.9010
eV/atom
Corrected total energy
-50.4196
eV
Raw total energy
-50.4196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_176_spg38

Decomposition

TbThPd6

Computed at

2024-08-04 14:27:42.574134

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: agm070180083).

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 agm070180083
data_agm070180083
_cell_length_a     5.90639
_cell_length_b     5.90639
_cell_length_c     4.83996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.22343
_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 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.65512 0.82756 0.00000 1.00000
  Pd2 Pd 0.17244 0.34488 0.00000 1.00000
  Pd3 Pd 0.17244 0.82756 0.00000 1.00000
  Pd4 Pd 0.01272 0.50636 0.50000 1.00000
  Pd5 Pd 0.49364 0.98728 0.50000 1.00000
  Pd6 Pd 0.49364 0.50636 0.50000 1.00000
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