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Tb3Sc5Sn

Alexandria ALEX

Alex-ID: agm072404166 · Space group: P1 (#1)

Basic Information

Formula
Tb3Sc5Sn
Alex-ID
agm072404166
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.37
ų
Cell a
5.8960
Å
Cell b
5.8243
Å
Cell c
8.5402
Å
α angle
93.08
°
β angle
111.24
°
γ angle
111.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sc5Sn
Tb
3.00 · 33.3%
Sc
5.00 · 55.6%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
-0.0344
eV/atom
Corrected total energy
-49.8675
eV
Raw total energy
-49.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
11.9955
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1259_spg1

Decomposition

Tb3Sc2Sn3 Tb Sc

Computed at

2024-09-24 20:16:39.029261

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: agm072404166).

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 agm072404166
data_agm072404166
_cell_length_a     5.89598
_cell_length_b     5.82430
_cell_length_c     8.54018
_cell_angle_alpha  93.07975
_cell_angle_beta   111.24257
_cell_angle_gamma  111.95672
_cell_volume       247.37016
_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 0.54141 0.01714 0.49682 1.00000
  Tb2 Tb 0.75833 0.42394 0.01300 1.00000
  Tb3 Tb 0.31269 0.70536 0.89020 1.00000
  Sc1 Sc 0.01523 0.52502 0.44596 1.00000
  Sc2 Sc 0.38841 0.42113 0.23960 1.00000
  Sc3 Sc 0.65355 0.57118 0.63639 1.00000
  Sc4 Sc 0.15373 0.11761 0.65889 1.00000
  Sc5 Sc 0.87076 0.96746 0.26125 1.00000
  Sn1 Sn 0.94885 0.01601 0.92545 1.00000
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