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Dy4Pu3Te8

Alexandria ALEX

Alex-ID: agm061907129 · Space group: R-3m (#166)

Basic Information

Formula
Dy4Pu3Te8
Alex-ID
agm061907129
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
476.46
ų
Cell a
8.7605
Å
Cell b
8.7605
Å
Cell c
8.7605
Å
α angle
60.10
°
β angle
60.10
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Pu3Te8
Dy
4.00 · 26.7%
Pu
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.2705
eV/atom
Corrected total energy
-105.6016
eV
Raw total energy
-105.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.7446
Total magnetisation
17.8091
μB

Additional Information

Prototype ID

A3B4C8_160_spg166

Decomposition

Dy3Te4 DyPu3Te4

Computed at

2024-10-02 10:06:02.093764

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: agm061907129).

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 agm061907129
data_agm061907129
_cell_length_a     8.76049
_cell_length_b     8.76049
_cell_length_c     8.76049
_cell_angle_alpha  60.09748
_cell_angle_beta   60.09748
_cell_angle_gamma  60.09748
_cell_volume       476.46271
_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
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.25137 0.25137 0.25137 1.00000
  Te2 Te 0.74863 0.74863 0.74863 1.00000
  Te3 Te 0.75239 0.25203 0.75239 1.00000
  Te4 Te 0.24761 0.74797 0.24761 1.00000
  Te5 Te 0.75239 0.75239 0.25203 1.00000
  Te6 Te 0.24761 0.24761 0.74797 1.00000
  Te7 Te 0.25203 0.75239 0.75239 1.00000
  Te8 Te 0.74797 0.24761 0.24761 1.00000
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