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NdDy3(PuTe3)2

Alexandria ALEX

Alex-ID: agm044686769 · Space group: C2/m (#12)

Basic Information

Formula
NdDy3(PuTe3)2
Alex-ID
agm044686769
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.06
ų
Cell a
7.5952
Å
Cell b
7.5952
Å
Cell c
7.6798
Å
α angle
80.50
°
β angle
80.50
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3(PuTe3)2
Nd
1.00 · 8.3%
Dy
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.2639
eV/atom
Corrected total energy
-81.2645
eV
Raw total energy
-81.2645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
23.3911
Total magnetisation
12.0447
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

DyPuTe2 NdDyTe2

Computed at

2024-11-09 05:39:14.569875

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: agm044686769).

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 agm044686769
data_agm044686769
_cell_length_a     7.59517
_cell_length_b     7.59517
_cell_length_c     7.67979
_cell_angle_alpha  80.50370
_cell_angle_beta   80.50370
_cell_angle_gamma  120.02685
_cell_volume       362.06274
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.83573 0.16427 0.00000 1.00000
  Dy2 Dy 0.16427 0.83573 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.66728 0.33272 0.50000 1.00000
  Pu2 Pu 0.33272 0.66728 0.50000 1.00000
  Te1 Te 0.57648 0.91378 0.75780 1.00000
  Te2 Te 0.74751 0.74751 0.24385 1.00000
  Te3 Te 0.42352 0.08622 0.24220 1.00000
  Te4 Te 0.91378 0.57648 0.75780 1.00000
  Te5 Te 0.25249 0.25249 0.75615 1.00000
  Te6 Te 0.08622 0.42352 0.24220 1.00000
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