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DyPuTe2

Alexandria ALEX

Alex-ID: agm033467404 · Space group: Fd-3m (#227)

Basic Information

Formula
DyPuTe2
Alex-ID
agm033467404
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
478.89
ų
Cell a
8.7818
Å
Cell b
8.7818
Å
Cell c
8.7818
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPuTe2
Dy
4.00 · 25.0%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2148
eV/atom
Corrected total energy
-120.3134
eV
Raw total energy
-120.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
40.0250
Total magnetisation
-24.0084
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

DyPuTe2

Computed at

2024-11-01 09:40:29.526268

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: agm033467404).

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 agm033467404
data_agm033467404
_cell_length_a     8.78182
_cell_length_b     8.78182
_cell_length_c     8.78182
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       478.89258
_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 0.12500 0.12500 0.12500 1.00000
  Dy2 Dy 0.12500 0.62500 0.12500 1.00000
  Dy3 Dy 0.12500 0.12500 0.62500 1.00000
  Dy4 Dy 0.62500 0.12500 0.12500 1.00000
  Pu1 Pu 0.62500 0.62500 0.12500 1.00000
  Pu2 Pu 0.12500 0.62500 0.62500 1.00000
  Pu3 Pu 0.62500 0.62500 0.62500 1.00000
  Pu4 Pu 0.62500 0.12500 0.62500 1.00000
  Te1 Te 0.37331 0.37331 0.37331 1.00000
  Te2 Te 0.37331 0.88007 0.37331 1.00000
  Te3 Te 0.87669 0.36993 0.87669 1.00000
  Te4 Te 0.87669 0.87669 0.87669 1.00000
  Te5 Te 0.88007 0.37331 0.37331 1.00000
  Te6 Te 0.37331 0.37331 0.88007 1.00000
  Te7 Te 0.87669 0.87669 0.36993 1.00000
  Te8 Te 0.36993 0.87669 0.87669 1.00000
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