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Tb(Sm2Sn)2

Alexandria ALEX

Alex-ID: agm003447170 · Space group: R-3m (#166)

Basic Information

Formula
Tb(Sm2Sn)2
Alex-ID
agm003447170
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.26
ų
Cell a
5.2170
Å
Cell b
5.2170
Å
Cell c
10.6693
Å
α angle
75.85
°
β angle
75.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Sm2Sn)2
Tb
1.00 · 14.3%
Sm
4.00 · 57.1%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3187
eV/atom
Formation energy
-0.2279
eV/atom
Corrected total energy
-33.1272
eV
Raw total energy
-33.1272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0496
Total magnetisation
1.0800
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Sm5Sn3 Tb2(SmSn)3 Sm

Computed at

2022-02-19 21:32:02.711148

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: agm003447170).

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 agm003447170
data_agm003447170
_cell_length_a     5.21705
_cell_length_b     5.21705
_cell_length_c     10.66931
_cell_angle_alpha  75.84840
_cell_angle_beta   75.84840
_cell_angle_gamma  60.00000
_cell_volume       241.25773
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.70581 0.70581 0.88256 1.00000
  Sm2 Sm 0.88733 0.88733 0.33801 1.00000
  Sm3 Sm 0.29419 0.29419 0.11744 1.00000
  Sm4 Sm 0.11267 0.11267 0.66199 1.00000
  Sn1 Sn 0.60068 0.60068 0.19797 1.00000
  Sn2 Sn 0.39932 0.39932 0.80203 1.00000
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