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Tb(Pr3Sn2)2

Alexandria ALEX

Alex-ID: agm003661736 · Space group: I-42m (#121)

Basic Information

Formula
Tb(Pr3Sn2)2
Alex-ID
agm003661736
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
399.03
ų
Cell a
8.3585
Å
Cell b
8.3585
Å
Cell c
8.3585
Å
α angle
86.42
°
β angle
122.09
°
γ angle
122.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr3Sn2)2
Tb
1.00 · 9.1%
Pr
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3065
eV/atom
Formation energy
-0.3619
eV/atom
Corrected total energy
-53.3281
eV
Raw total energy
-53.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7367
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pr5Sn3 Tb2(PrSn)3 Pr

Computed at

2022-04-08 13:37:23.671617

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: agm003661736).

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 agm003661736
data_agm003661736
_cell_length_a     8.35846
_cell_length_b     8.35846
_cell_length_c     8.35846
_cell_angle_alpha  86.41895
_cell_angle_beta   122.08861
_cell_angle_gamma  122.08861
_cell_volume       399.03437
_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
  Pr1 Pr 0.00000 0.82218 0.50389 1.00000
  Pr2 Pr 0.00000 0.50389 0.82218 1.00000
  Pr3 Pr 0.68171 0.17782 0.17782 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.31829 0.49611 0.49611 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 1.00000 0.16824 0.63174 1.00000
  Sn2 Sn 0.53649 0.36826 0.36826 1.00000
  Sn3 Sn 1.00000 0.63174 0.16824 1.00000
  Sn4 Sn 0.46351 0.83176 0.83176 1.00000
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