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Tb5Y3Sn

Alexandria ALEX

Alex-ID: agm072807670 · Space group: Cm (#8)

Basic Information

Formula
Tb5Y3Sn
Alex-ID
agm072807670
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
275.56
ų
Cell a
6.1276
Å
Cell b
6.1337
Å
Cell c
8.7166
Å
α angle
76.26
°
β angle
83.16
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y3Sn
Tb
5.00 · 55.6%
Y
3.00 · 33.3%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-47.8435
eV
Raw total energy
-47.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
11.4188
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1449_spg1

Decomposition

Tb2Y7 Tb5Y Y5Sn3

Computed at

2024-09-25 23:08:36.889615

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: agm072807670).

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 agm072807670
data_agm072807670
_cell_length_a     6.12759
_cell_length_b     6.13373
_cell_length_c     8.71658
_cell_angle_alpha  76.26217
_cell_angle_beta   83.15728
_cell_angle_gamma  59.98351
_cell_volume       275.55824
_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 0.01771 0.90327 0.76475 1.00000
  Tb2 Tb 0.35098 0.45154 0.09407 1.00000
  Tb3 Tb 0.69290 0.55290 0.76610 1.00000
  Tb4 Tb 0.68361 0.78505 0.09419 1.00000
  Tb5 Tb 0.34244 0.22781 0.76633 1.00000
  Y1 Y 0.01768 0.69017 0.41859 1.00000
  Y2 Y 0.69594 0.32957 0.42062 1.00000
  Y3 Y 0.33889 0.00839 0.42051 1.00000
  Sn1 Sn 0.01712 0.11739 0.09750 1.00000
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