Navigation

HEAS Data Platform · Materials Science Database

Tb(TiSn)6

Alexandria ALEX

Alex-ID: agm024092631 · Space group: Immm (#71)

Basic Information

Formula
Tb(TiSn)6
Alex-ID
agm024092631
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.24
ų
Cell a
7.4643
Å
Cell b
7.4643
Å
Cell c
7.4643
Å
α angle
134.57
°
β angle
99.43
°
γ angle
97.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(TiSn)6
Tb
1.00 · 7.7%
Ti
6.00 · 46.2%
Sn
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-81.4743
eV
Raw total energy
-81.4743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.7273
Total magnetisation
1.9203
μB

Additional Information

Prototype ID

AB6C6_65_spg71

Decomposition

Ti6Sn5 TbSn

Computed at

2024-09-25 06:10:37.549630

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: agm024092631).

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 agm024092631
data_agm024092631
_cell_length_a     7.46425
_cell_length_b     7.46425
_cell_length_c     7.46425
_cell_angle_alpha  134.56987
_cell_angle_beta   99.43488
_cell_angle_gamma  97.71785
_cell_volume       273.24386
_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 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Ti5 Ti 0.74652 0.50000 0.24652 1.00000
  Ti6 Ti 0.25348 0.50000 0.75348 1.00000
  Sn1 Sn 0.66722 0.66722 0.00000 1.00000
  Sn2 Sn 0.33278 0.33278 0.00000 1.00000
  Sn3 Sn 0.31729 0.00000 0.31729 1.00000
  Sn4 Sn 0.68271 0.00000 0.68271 1.00000
  Sn5 Sn 0.16250 0.66250 0.50000 1.00000
  Sn6 Sn 0.83750 0.33750 0.50000 1.00000
Get direct link