Navigation

HEAS Data Platform · Materials Science Database

TbSc(SnPd2)2

Alexandria ALEX

Alex-ID: agm034455185 · Space group: R-3m (#166)

Basic Information

Formula
TbSc(SnPd2)2
Alex-ID
agm034455185
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.95
ų
Cell a
4.6993
Å
Cell b
4.6993
Å
Cell c
8.3311
Å
α angle
73.82
°
β angle
106.18
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSc(SnPd2)2
Tb
1.00 · 12.5%
Sc
1.00 · 12.5%
Sn
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.8665
eV/atom
Corrected total energy
-46.6727
eV
Raw total energy
-46.6727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
4.4836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ScSnPd2 TbSnPd2

Computed at

2025-03-13 00:05:11

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: agm034455185).

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 agm034455185
data_agm034455185
_cell_length_a     4.69934
_cell_length_b     4.69934
_cell_length_c     8.33114
_cell_angle_alpha  73.81978
_cell_angle_beta   106.18022
_cell_angle_gamma  119.93892
_cell_volume       150.94774
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.74825 0.25175 0.74468 1.00000
  Sn2 Sn 0.25175 0.74825 0.25532 1.00000
  Pd1 Pd 0.37190 0.62810 0.61788 1.00000
  Pd2 Pd 0.88360 0.11640 0.15262 1.00000
  Pd3 Pd 0.11640 0.88360 0.84738 1.00000
  Pd4 Pd 0.62810 0.37190 0.38212 1.00000
Get direct link