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Tb5Sn3S

Alexandria ALEX

Alex-ID: agm050690763 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tb5Sn3S
Alex-ID
agm050690763
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
477.55
ų
Cell a
9.0890
Å
Cell b
9.0890
Å
Cell c
6.6750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sn3S
Tb
10.00 · 55.6%
Sn
6.00 · 33.3%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1816
eV/atom
Corrected total energy
-99.8634
eV
Raw total energy
-98.5365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

Tb5Sn3S

Computed at

2024-11-27 01:57:15.521972

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: agm050690763).

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 agm050690763
data_agm050690763
_cell_length_a     9.08900
_cell_length_b     9.08900
_cell_length_c     6.67504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       477.54715
_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 0.66667 0.33333 0.00000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
  Tb3 Tb 0.33333 0.66667 0.00000 1.00000
  Tb4 Tb 0.66667 0.33333 0.50000 1.00000
  Tb5 Tb 0.24414 0.24414 0.25000 1.00000
  Tb6 Tb 0.75586 0.00000 0.25000 1.00000
  Tb7 Tb 0.00000 0.75586 0.25000 1.00000
  Tb8 Tb 0.75586 0.75586 0.75000 1.00000
  Tb9 Tb 0.24414 0.00000 0.75000 1.00000
  Tb10 Tb 0.00000 0.24414 0.75000 1.00000
  Sn1 Sn 0.60277 0.60277 0.25000 1.00000
  Sn2 Sn 0.39723 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.39723 0.25000 1.00000
  Sn4 Sn 0.39723 0.39723 0.75000 1.00000
  Sn5 Sn 0.60277 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.60277 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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