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Tb2SmSn

Alexandria ALEX

Alex-ID: agm005750413 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb2SmSn
Alex-ID
agm005750413
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
247.06
ų
Cell a
4.6813
Å
Cell b
4.6540
Å
Cell c
11.5747
Å
α angle
101.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmSn
Tb
4.00 · 50.0%
Sm
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.3996
eV/atom
Corrected total energy
-39.1788
eV
Raw total energy
-39.1788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
10.4486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6541_spg6

Decomposition

Tb2Sm Tb5Sn3 Sm

Computed at

2023-07-13 14:01:09.399818

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: agm005750413).

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 agm005750413
data_agm005750413
_cell_length_a     4.68130
_cell_length_b     4.65398
_cell_length_c     11.57467
_cell_angle_alpha  101.55910
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.05901
_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 0.75000 0.43943 0.87904 1.00000
  Tb2 Tb 0.25000 0.56057 0.12096 1.00000
  Tb3 Tb 0.25000 0.93629 0.87273 1.00000
  Tb4 Tb 0.75000 0.06371 0.12727 1.00000
  Sm1 Sm 0.25000 0.30744 0.61309 1.00000
  Sm2 Sm 0.75000 0.69256 0.38691 1.00000
  Sn1 Sn 0.75000 0.83596 0.66913 1.00000
  Sn2 Sn 0.25000 0.16404 0.33087 1.00000
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