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TbPuSn

Alexandria ALEX

Alex-ID: agm005644973 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TbPuSn
Alex-ID
agm005644973
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
163.43
ų
Cell a
5.4700
Å
Cell b
5.4700
Å
Cell c
6.3071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuSn
Tb
2.00 · 33.3%
Pu
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.4777
eV/atom
Corrected total energy
-48.8003
eV
Raw total energy
-48.8003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.2813
Total magnetisation
13.2196
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Tb5Sn4 Pu2Sn Pu

Computed at

2023-06-18 11:27:20.451990

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: agm005644973).

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 agm005644973
data_agm005644973
_cell_length_a     5.47004
_cell_length_b     5.47004
_cell_length_c     6.30706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00329
_cell_volume       163.42724
_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 0.33322 0.16678 0.75000 1.00000
  Tb2 Tb 0.66678 0.83322 0.25000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.66658 0.83342 0.75000 1.00000
  Sn2 Sn 0.33342 0.16658 0.25000 1.00000
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