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TbSn6Ir

Alexandria ALEX

Alex-ID: agm003775552 · Space group: C2/m (#12)

Basic Information

Formula
TbSn6Ir
Alex-ID
agm003775552
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.59
ų
Cell a
6.9540
Å
Cell b
6.4382
Å
Cell c
6.3237
Å
α angle
59.40
°
β angle
74.34
°
γ angle
57.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSn6Ir
Tb
1.00 · 12.5%
Sn
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
-0.1556
eV/atom
Corrected total energy
-38.7549
eV
Raw total energy
-38.7549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
4.5880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_239_spg12

Decomposition

TbSn3 Sn4Ir Tb3Sn13Ir4

Computed at

2022-04-20 07:06:52.808872

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: agm003775552).

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 agm003775552
data_agm003775552
_cell_length_a     6.95398
_cell_length_b     6.43823
_cell_length_c     6.32365
_cell_angle_alpha  59.39879
_cell_angle_beta   74.33546
_cell_angle_gamma  57.96759
_cell_volume       206.58672
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.74823 0.58640 0.55061 1.00000
  Sn2 Sn 0.74823 0.13701 0.44939 1.00000
  Sn3 Sn 0.25177 0.86299 0.55061 1.00000
  Sn4 Sn 0.25177 0.41360 0.44939 1.00000
  Sn5 Sn 0.71756 0.73259 0.00000 1.00000
  Sn6 Sn 0.28244 0.26741 1.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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