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Tb3Sn2

Alexandria ALEX

Alex-ID: agm002243249 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb3Sn2
Alex-ID
agm002243249
Elements
2
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
287.14
ų
Cell a
4.3558
Å
Cell b
8.1192
Å
Cell c
8.1192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sn2
Tb
6.00 · 60.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.6761
eV/atom
Corrected total energy
-50.5658
eV
Raw total energy
-50.5658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_126_spg127

Decomposition

Tb5Sn3 Tb5Sn4

Computed at

2018-07-14 02:05:56

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: agm002243249).

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 agm002243249
data_agm002243249
_cell_length_a     4.35580
_cell_length_b     8.11918
_cell_length_c     8.11918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.13938
_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
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.16973 0.66973 1.00000
  Tb4 Tb 0.50000 0.33027 0.16973 1.00000
  Tb5 Tb 0.50000 0.66973 0.83027 1.00000
  Tb6 Tb 0.50000 0.83027 0.33027 1.00000
  Sn1 Sn 0.00000 0.36799 0.86799 1.00000
  Sn2 Sn 0.00000 0.13201 0.36799 1.00000
  Sn3 Sn 0.00000 0.86799 0.63201 1.00000
  Sn4 Sn 0.00000 0.63201 0.13201 1.00000
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