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Tb5(SnPd6)2

Alexandria ALEX

Alex-ID: agm003369841 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(SnPd6)2
Alex-ID
agm003369841
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.97
ų
Cell a
7.2647
Å
Cell b
11.0435
Å
Cell c
6.8063
Å
α angle
130.85
°
β angle
90.00
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(SnPd6)2
Tb
5.00 · 26.3%
Sn
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.7764
eV/atom
Corrected total energy
-108.2325
eV
Raw total energy
-108.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

TbSnPd2 Tb8SnPd24 TbSnPd

Computed at

2022-02-07 09:30:51.776084

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: agm003369841).

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 agm003369841
data_agm003369841
_cell_length_a     7.26474
_cell_length_b     11.04352
_cell_length_c     6.80632
_cell_angle_alpha  130.84808
_cell_angle_beta   90.00000
_cell_angle_gamma  109.20288
_cell_volume       371.97310
_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 0.31036 0.62073 0.57129 1.00000
  Tb2 Tb 0.24436 0.48871 0.91971 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.75564 0.51129 0.08029 1.00000
  Tb5 Tb 0.68964 0.37927 0.42871 1.00000
  Sn1 Sn 0.73869 0.00000 0.00000 1.00000
  Sn2 Sn 0.26131 1.00000 1.00000 1.00000
  Pd1 Pd 0.12502 0.25004 0.34548 1.00000
  Pd2 Pd 0.03365 0.68950 0.94224 1.00000
  Pd3 Pd 0.65585 0.68950 0.94224 1.00000
  Pd4 Pd 0.19410 0.78639 0.42974 1.00000
  Pd5 Pd 0.59229 0.78639 0.42974 1.00000
  Pd6 Pd 0.55502 0.11004 0.80641 1.00000
  Pd7 Pd 0.44498 0.88996 0.19359 1.00000
  Pd8 Pd 0.80590 0.21361 0.57026 1.00000
  Pd9 Pd 0.40771 0.21361 0.57026 1.00000
  Pd10 Pd 0.96635 0.31050 0.05776 1.00000
  Pd11 Pd 0.34415 0.31050 0.05776 1.00000
  Pd12 Pd 0.87498 0.74996 0.65452 1.00000
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