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Tb6SmSn4

Alexandria ALEX

Alex-ID: agm003661726 · Space group: I-42m (#121)

Basic Information

Formula
Tb6SmSn4
Alex-ID
agm003661726
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
366.96
ų
Cell a
8.1156
Å
Cell b
8.1156
Å
Cell c
8.1156
Å
α angle
86.87
°
β angle
121.82
°
γ angle
121.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6SmSn4
Tb
6.00 · 54.5%
Sm
1.00 · 9.1%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3571
eV/atom
Formation energy
-0.3452
eV/atom
Corrected total energy
-52.3265
eV
Raw total energy
-52.3265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.7450
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb2(SmSn)3 Tb5Sn3 Sm

Computed at

2022-04-08 13:25:04.954206

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: agm003661726).

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 agm003661726
data_agm003661726
_cell_length_a     8.11558
_cell_length_b     8.11558
_cell_length_c     8.11558
_cell_angle_alpha  86.87366
_cell_angle_beta   121.82111
_cell_angle_gamma  121.82111
_cell_volume       366.96003
_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 0.83603 0.51051 1.00000
  Tb2 Tb 0.00000 0.51051 0.83603 1.00000
  Tb3 Tb 0.67448 0.16397 0.16397 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.32552 0.48949 0.48949 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 1.00000 0.18725 0.62554 1.00000
  Sn2 Sn 0.56171 0.37446 0.37446 1.00000
  Sn3 Sn 1.00000 0.62554 0.18725 1.00000
  Sn4 Sn 0.43829 0.81275 0.81275 1.00000
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