Navigation

HEAS Data Platform · Materials Science Database

Pu5TlSb8

Alexandria ALEX

Alex-ID: agm030055072 · Space group: I-4 (#82)

Basic Information

Formula
Pu5TlSb8
Alex-ID
agm030055072
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
402.01
ų
Cell a
8.0925
Å
Cell b
8.0925
Å
Cell c
9.1508
Å
α angle
55.00
°
β angle
55.00
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5TlSb8
Pu
5.00 · 35.7%
Tl
1.00 · 7.1%
Sb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.3985
eV/atom
Corrected total energy
-112.5839
eV
Raw total energy
-112.5839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
52.7304
Total magnetisation
4.8076
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Pu4Sb3 Tl PuSb2

Computed at

2024-09-13 12:56:49.833073

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: agm030055072).

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 agm030055072
data_agm030055072
_cell_length_a     8.09249
_cell_length_b     8.09249
_cell_length_c     9.15080
_cell_angle_alpha  54.99737
_cell_angle_beta   54.99737
_cell_angle_gamma  71.62940
_cell_volume       402.00506
_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 0.01388 0.23380 0.14199 1.00000
  Pu2 Pu 0.84562 0.62438 0.38622 1.00000
  Pu3 Pu 0.76620 0.98612 0.85801 1.00000
  Pu4 Pu 0.49897 0.50103 0.00000 1.00000
  Pu5 Pu 0.37562 0.15438 0.61378 1.00000
  Tl1 Tl 0.25049 0.74951 0.50000 1.00000
  Sb1 Sb 0.14077 0.73021 0.90894 1.00000
  Sb2 Sb 0.94870 0.36118 0.77673 1.00000
  Sb3 Sb 0.75574 0.87597 0.58630 1.00000
  Sb4 Sb 0.65624 0.53437 0.22012 1.00000
  Sb5 Sb 0.46563 0.34376 0.77988 1.00000
  Sb6 Sb 0.63882 0.05130 0.22327 1.00000
  Sb7 Sb 0.26979 0.85923 0.09106 1.00000
  Sb8 Sb 0.12403 0.24426 0.41370 1.00000
Get direct link