Navigation

HEAS Data Platform · Materials Science Database

Pu4Te3Se

Alexandria ALEX

Alex-ID: agm017480012 · Space group: R-3m (#166)

Basic Information

Formula
Pu4Te3Se
Alex-ID
agm017480012
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.04
ų
Cell a
14.5928
Å
Cell b
14.5928
Å
Cell c
14.5928
Å
α angle
17.09
°
β angle
17.09
°
γ angle
17.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Te3Se
Pu
4.00 · 50.0%
Te
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.1779
eV/atom
Corrected total energy
-79.6666
eV
Raw total energy
-79.6666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
41.2565
Total magnetisation
0.0142
μB

Additional Information

Prototype ID

AB3C4_414_spg166

Decomposition

PuTe PuSe

Computed at

2025-07-01 18:48:27

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: agm017480012).

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 agm017480012
data_agm017480012
_cell_length_a     14.59281
_cell_length_b     14.59281
_cell_length_c     14.59281
_cell_angle_alpha  17.08608
_cell_angle_beta   17.08608
_cell_angle_gamma  17.08608
_cell_volume       234.03543
_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 0.36991 0.36991 0.36991 1.00000
  Pu2 Pu 0.12345 0.12345 0.12345 1.00000
  Pu3 Pu 0.63009 0.63009 0.63009 1.00000
  Pu4 Pu 0.87655 0.87655 0.87655 1.00000
  Te1 Te 0.25305 0.25305 0.25305 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.74695 0.74695 0.74695 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link