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Tb6NbSn8

Alexandria ALEX

Alex-ID: agm072147546 · Space group: R-3 (#148)

Basic Information

Formula
Tb6NbSn8
Alex-ID
agm072147546
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
411.12
ų
Cell a
7.9185
Å
Cell b
7.9185
Å
Cell c
7.9185
Å
α angle
68.06
°
β angle
68.06
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6NbSn8
Tb
6.00 · 40.0%
Nb
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.5008
eV/atom
Corrected total energy
-77.3989
eV
Raw total energy
-77.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7692
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_342_spg2

Decomposition

TbSn2 Tb(NbSn)6 TbSn

Computed at

2024-10-06 20:35:03.874552

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: agm072147546).

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 agm072147546
data_agm072147546
_cell_length_a     7.91848
_cell_length_b     7.91848
_cell_length_c     7.91848
_cell_angle_alpha  68.06444
_cell_angle_beta   68.06444
_cell_angle_gamma  68.06444
_cell_volume       411.11593
_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 0.84268 0.58603 0.34722 1.00000
  Tb2 Tb 0.58603 0.34722 0.84268 1.00000
  Tb3 Tb 0.34722 0.84268 0.58603 1.00000
  Tb4 Tb 0.15732 0.41397 0.65278 1.00000
  Tb5 Tb 0.41397 0.65278 0.15732 1.00000
  Tb6 Tb 0.65278 0.15732 0.41397 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.71352 0.71352 0.71352 1.00000
  Sn2 Sn 0.28648 0.28648 0.28648 1.00000
  Sn3 Sn 0.13992 0.61434 0.95211 1.00000
  Sn4 Sn 0.61434 0.95211 0.13992 1.00000
  Sn5 Sn 0.95211 0.13992 0.61434 1.00000
  Sn6 Sn 0.86008 0.38566 0.04789 1.00000
  Sn7 Sn 0.38566 0.04789 0.86008 1.00000
  Sn8 Sn 0.04789 0.86008 0.38566 1.00000
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