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Tb3(SmSn)2

Alexandria ALEX

Alex-ID: agm003308501 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(SmSn)2
Alex-ID
agm003308501
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.09
ų
Cell a
3.5258
Å
Cell b
8.0225
Å
Cell c
8.8825
Å
α angle
119.42
°
β angle
101.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(SmSn)2
Tb
3.00 · 42.9%
Sm
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2717
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-33.3107
eV
Raw total energy
-33.3107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
8.0097
Total magnetisation
0.4424
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

Tb2(SmSn)3 Tb5Sn3 Sm

Computed at

2022-02-03 23:28:26.038319

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: agm003308501).

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 agm003308501
data_agm003308501
_cell_length_a     3.52582
_cell_length_b     8.02249
_cell_length_c     8.88252
_cell_angle_alpha  119.41927
_cell_angle_beta   101.44748
_cell_angle_gamma  90.00000
_cell_volume       213.09417
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.21258 0.78212 0.42516 1.00000
  Tb3 Tb 0.78742 0.21788 0.57484 1.00000
  Sm1 Sm 0.88193 0.73763 0.76387 1.00000
  Sm2 Sm 0.11807 0.26237 0.23613 1.00000
  Sn1 Sn 0.57926 0.88572 0.15852 1.00000
  Sn2 Sn 0.42074 0.11428 0.84148 1.00000
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