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Dy(PuTe2)4

Alexandria ALEX

Alex-ID: agm097651929 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy(PuTe2)4
Alex-ID
agm097651929
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
491.45
ų
Cell a
8.7644
Å
Cell b
8.7644
Å
Cell c
7.3633
Å
α angle
89.72
°
β angle
90.28
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PuTe2)4
Dy
1.00 · 7.7%
Pu
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.9330
eV/atom
Corrected total energy
-99.1935
eV
Raw total energy
-99.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
54.0870
Total magnetisation
-0.1760
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

PuTe2 Dy2Te3 Pu3Te4

Computed at

2025-06-19 18:14:25

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: agm097651929).

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 agm097651929
data_agm097651929
_cell_length_a     8.76443
_cell_length_b     8.76443
_cell_length_c     7.36329
_cell_angle_alpha  89.72365
_cell_angle_beta   90.27635
_cell_angle_gamma  119.66907
_cell_volume       491.45287
_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 0.00179 0.99821 0.50051 1.00000
  Pu1 Pu 0.00171 0.99829 0.00049 1.00000
  Pu2 Pu 0.50176 0.49824 0.00037 1.00000
  Pu3 Pu 0.00176 0.49824 0.00058 1.00000
  Pu4 Pu 0.50176 0.99824 0.00058 1.00000
  Te1 Te 0.33036 0.16420 0.25148 1.00000
  Te2 Te 0.83580 0.66964 0.25148 1.00000
  Te3 Te 0.33358 0.66642 0.23212 1.00000
  Te4 Te 0.83574 0.16426 0.25182 1.00000
  Te5 Te 0.16776 0.83224 0.74938 1.00000
  Te6 Te 0.67008 0.32992 0.76893 1.00000
  Te7 Te 0.16759 0.32688 0.74943 1.00000
  Te8 Te 0.67312 0.83241 0.74943 1.00000
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