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Tb(Pm3Sn2)2

Alexandria ALEX

Alex-ID: agm003661752 · Space group: I-42m (#121)

Basic Information

Formula
Tb(Pm3Sn2)2
Alex-ID
agm003661752
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
384.94
ų
Cell a
8.2539
Å
Cell b
8.2539
Å
Cell c
8.2539
Å
α angle
86.59
°
β angle
121.99
°
γ angle
121.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm3Sn2)2
Tb
1.00 · 9.1%
Pm
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3296
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-53.1028
eV
Raw total energy
-53.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9262
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pm5Sn3 Tb2(PmSn)3 Pm

Computed at

2022-04-08 13:24:51.978491

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: agm003661752).

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 agm003661752
data_agm003661752
_cell_length_a     8.25392
_cell_length_b     8.25392
_cell_length_c     8.25392
_cell_angle_alpha  86.59278
_cell_angle_beta   121.98627
_cell_angle_gamma  121.98627
_cell_volume       384.93977
_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
  Pm1 Pm 0.00000 0.82525 0.50547 1.00000
  Pm2 Pm 0.00000 0.50547 0.82525 1.00000
  Pm3 Pm 0.68022 0.17475 0.17475 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.31978 0.49453 0.49453 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 1.00000 0.17284 0.63025 1.00000
  Sn2 Sn 0.54259 0.36975 0.36975 1.00000
  Sn3 Sn 1.00000 0.63025 0.17284 1.00000
  Sn4 Sn 0.45741 0.82716 0.82716 1.00000
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