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Nd2Dy3PuTe6

Alexandria ALEX

Alex-ID: agm004616632 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy3PuTe6
Alex-ID
agm004616632
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.01
ų
Cell a
4.3855
Å
Cell b
8.8889
Å
Cell c
9.8921
Å
α angle
103.55
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy3PuTe6
Nd
2.00 · 16.7%
Dy
3.00 · 25.0%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.3125
eV/atom
Corrected total energy
-72.2880
eV
Raw total energy
-72.2880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.3847
Total magnetisation
6.1100
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyPuTe2 NdDyTe2

Computed at

2022-06-30 12:28:14.755276

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: agm004616632).

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 agm004616632
data_agm004616632
_cell_length_a     4.38555
_cell_length_b     8.88894
_cell_length_c     9.89212
_cell_angle_alpha  103.55142
_cell_angle_beta   102.80707
_cell_angle_gamma  90.00000
_cell_volume       365.01213
_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 0.83328 0.66647 0.66656 1.00000
  Nd2 Nd 0.16672 0.33353 0.33344 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83146 0.16417 0.66293 1.00000
  Dy3 Dy 0.16854 0.83583 0.33707 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33289 0.92349 0.66577 1.00000
  Te2 Te 0.66389 0.59078 0.32779 1.00000
  Te3 Te 0.66711 0.07651 0.33423 1.00000
  Te4 Te 0.99683 0.25199 0.99365 1.00000
  Te5 Te 0.00317 0.74801 0.00635 1.00000
  Te6 Te 0.33611 0.40922 0.67221 1.00000
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