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Tb2PuSb3

Alexandria ALEX

Alex-ID: agm065182201 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2PuSb3
Alex-ID
agm065182201
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
182.05
ų
Cell a
4.4099
Å
Cell b
4.4099
Å
Cell c
10.8092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PuSb3
Tb
2.00 · 33.3%
Pu
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.9606
eV/atom
Corrected total energy
-41.7272
eV
Raw total energy
-41.7272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5203
Total magnetisation
5.0639
μB

Additional Information

Prototype ID

AB2C3_554_spg1

Decomposition

PuSb2 Pu4Sb3 TbSb

Computed at

2025-04-14 00:04:33

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: agm065182201).

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 agm065182201
data_agm065182201
_cell_length_a     4.40992
_cell_length_b     4.40992
_cell_length_c     10.80923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.04810
_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 0.33333 0.66667 0.16449 1.00000
  Tb2 Tb 0.66667 0.33333 0.83551 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.33333 0.66667 0.66705 1.00000
  Sb3 Sb 0.66667 0.33333 0.33295 1.00000
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