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Tb6TmSn4

Alexandria ALEX

Alex-ID: agm003661743 · Space group: I-42m (#121)

Basic Information

Formula
Tb6TmSn4
Alex-ID
agm003661743
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
361.72
ų
Cell a
8.1066
Å
Cell b
8.1066
Å
Cell c
8.1066
Å
α angle
85.81
°
β angle
122.45
°
γ angle
122.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6TmSn4
Tb
6.00 · 54.5%
Tm
1.00 · 9.1%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3860
eV/atom
Formation energy
-0.3170
eV/atom
Corrected total energy
-51.7641
eV
Raw total energy
-51.7641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.0294
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb3Tm2Sn3 TbTm5 Tb5Sn3

Computed at

2022-04-08 13:23:23.610093

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: agm003661743).

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 agm003661743
data_agm003661743
_cell_length_a     8.10662
_cell_length_b     8.10662
_cell_length_c     8.10662
_cell_angle_alpha  85.81078
_cell_angle_beta   122.44741
_cell_angle_gamma  122.44741
_cell_volume       361.71895
_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 0.83251 0.50550 1.00000
  Tb2 Tb 0.00000 0.50550 0.83251 1.00000
  Tb3 Tb 0.67300 0.16749 0.16749 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.32700 0.49450 0.49450 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 1.00000 0.17816 0.62838 1.00000
  Sn2 Sn 0.54978 0.37162 0.37162 1.00000
  Sn3 Sn 1.00000 0.62838 0.17816 1.00000
  Sn4 Sn 0.45022 0.82184 0.82184 1.00000
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