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PuTc3Sb5

Alexandria ALEX

Alex-ID: agm072590643 · Space group: P6/mmm (#191)

Basic Information

Formula
PuTc3Sb5
Alex-ID
agm072590643
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
221.02
ų
Cell a
5.6283
Å
Cell b
5.6283
Å
Cell c
8.0566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTc3Sb5
Pu
1.00 · 11.1%
Tc
3.00 · 33.3%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3722
eV/atom
Formation energy
0.1834
eV/atom
Corrected total energy
-64.3910
eV
Raw total energy
-64.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0558
Total magnetisation
9.7839
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

TcSb2 Pu(TcSb)2 PuSb2

Computed at

2024-09-24 22:12:06.342923

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: agm072590643).

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 agm072590643
data_agm072590643
_cell_length_a     5.62834
_cell_length_b     5.62834
_cell_length_c     8.05656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.02459
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.66667 0.33333 0.78005 1.00000
  Sb3 Sb 0.33333 0.66667 0.21995 1.00000
  Sb4 Sb 0.33333 0.66667 0.78005 1.00000
  Sb5 Sb 0.66667 0.33333 0.21995 1.00000
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