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Dy2PuTe4

Alexandria ALEX

Alex-ID: agm096139027 · Space group: P2/m (#10)

Basic Information

Formula
Dy2PuTe4
Alex-ID
agm096139027
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
248.31
ų
Cell a
7.5118
Å
Cell b
4.3928
Å
Cell c
7.5258
Å
α angle
90.00
°
β angle
90.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuTe4
Dy
2.00 · 28.6%
Pu
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-1.2663
eV/atom
Corrected total energy
-44.9702
eV
Raw total energy
-44.9702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
15.1908
Total magnetisation
-5.9095
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Dy2Te3 PuTe

Computed at

2025-04-11 13:35:54

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: agm096139027).

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 agm096139027
data_agm096139027
_cell_length_a     7.51182
_cell_length_b     4.39277
_cell_length_c     7.52575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.80316
_cell_angle_gamma  90.00000
_cell_volume       248.30780
_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 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.75386 0.50000 0.33163 1.00000
  Te2 Te 0.76621 0.00000 0.83236 1.00000
  Te3 Te 0.23379 0.00000 0.16764 1.00000
  Te4 Te 0.24614 0.50000 0.66837 1.00000
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