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Tb3Y5Sn

Alexandria ALEX

Alex-ID: agm072624005 · Space group: Cm (#8)

Basic Information

Formula
Tb3Y5Sn
Alex-ID
agm072624005
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
280.99
ų
Cell a
5.4268
Å
Cell b
6.7355
Å
Cell c
8.5981
Å
α angle
101.24
°
β angle
90.01
°
γ angle
113.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y5Sn
Tb
3.00 · 33.3%
Y
5.00 · 55.6%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.1195
eV/atom
Corrected total energy
-51.2902
eV
Raw total energy
-51.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
13.6343
Total magnetisation
0.0100
μB

Additional Information

Prototype ID

AB3C5_1096_spg8

Decomposition

Tb2Y7 Tb5Y Y5Sn3

Computed at

2024-09-25 23:10:51.176196

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: agm072624005).

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 agm072624005
data_agm072624005
_cell_length_a     5.42678
_cell_length_b     6.73550
_cell_length_c     8.59813
_cell_angle_alpha  101.24201
_cell_angle_beta   90.01144
_cell_angle_gamma  113.78101
_cell_volume       280.98710
_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 0.07353 0.57034 0.43417 1.00000
  Tb2 Tb 0.45824 0.33998 0.51872 1.00000
  Tb3 Tb 0.76289 0.94920 0.46853 1.00000
  Y1 Y 0.98694 0.39713 0.81477 1.00000
  Y2 Y 0.29375 0.01117 0.76684 1.00000
  Y3 Y 0.52164 0.46538 0.13442 1.00000
  Y4 Y 0.67404 0.77173 0.85004 1.00000
  Y5 Y 0.22811 0.87844 0.15186 1.00000
  Sn1 Sn 0.87505 0.17176 0.13941 1.00000
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