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Tb2Sn3Ru

Alexandria ALEX

Alex-ID: agm017752308 · Space group: Cm (#8)

Basic Information

Formula
Tb2Sn3Ru
Alex-ID
agm017752308
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
145.72
ų
Cell a
5.9267
Å
Cell b
5.9267
Å
Cell c
7.2791
Å
α angle
54.43
°
β angle
125.57
°
γ angle
132.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sn3Ru
Tb
2.00 · 33.3%
Sn
3.00 · 50.0%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-33.6407
eV
Raw total energy
-33.6407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
3.4868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_763_spg166

Decomposition

TbSnRu TbSn2

Computed at

2025-04-14 06:48:40

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: agm017752308).

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 agm017752308
data_agm017752308
_cell_length_a     5.92669
_cell_length_b     5.92669
_cell_length_c     7.27908
_cell_angle_alpha  54.43084
_cell_angle_beta   125.56916
_cell_angle_gamma  132.41034
_cell_volume       145.72177
_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 0.45421 0.54579 0.70929 1.00000
  Tb2 Tb 0.56933 0.43067 0.31287 1.00000
  Sn1 Sn 0.12571 0.87429 0.64356 1.00000
  Sn2 Sn 0.19133 0.80867 0.13170 1.00000
  Sn3 Sn 0.83480 0.16520 0.92057 1.00000
  Ru1 Ru 0.82077 0.17923 0.28201 1.00000
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