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Tb2SnHPd6

Alexandria ALEX

Alex-ID: agm007160280 · Space group: R3m (#160)

Basic Information

Formula
Tb2SnHPd6
Alex-ID
agm007160280
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
178.57
ų
Cell a
7.1043
Å
Cell b
7.1043
Å
Cell c
7.1043
Å
α angle
47.53
°
β angle
47.53
°
γ angle
47.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SnHPd6
Tb
2.00 · 20.0%
Sn
1.00 · 10.0%
H
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.7039
eV/atom
Corrected total energy
-54.7036
eV
Raw total energy
-54.7036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Tb8SnPd24 Tb2HPd6 TbH3 SnPd

Computed at

2024-05-29 10:05:44.800759

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: agm007160280).

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 agm007160280
data_agm007160280
_cell_length_a     7.10429
_cell_length_b     7.10429
_cell_length_c     7.10429
_cell_angle_alpha  47.53389
_cell_angle_beta   47.53389
_cell_angle_gamma  47.53389
_cell_volume       178.56754
_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 0.57109 0.57109 0.57109 1.00000
  Tb2 Tb 0.03954 0.03954 0.03954 1.00000
  Sn1 Sn 0.29676 0.29676 0.29676 1.00000
  H1 H 0.89916 0.89916 0.89916 1.00000
  Pd1 Pd 0.05921 0.57305 0.57305 1.00000
  Pd2 Pd 0.57305 0.05921 0.57305 1.00000
  Pd3 Pd 0.02097 0.02097 0.52267 1.00000
  Pd4 Pd 0.57305 0.57305 0.05921 1.00000
  Pd5 Pd 0.02097 0.52267 0.02097 1.00000
  Pd6 Pd 0.52267 0.02097 0.02097 1.00000
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