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Dy3(PuTe2)4

Alexandria ALEX

Alex-ID: agm005702915 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(PuTe2)4
Alex-ID
agm005702915
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.37
ų
Cell a
8.7912
Å
Cell b
8.7680
Å
Cell c
8.7680
Å
α angle
89.93
°
β angle
120.13
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(PuTe2)4
Dy
3.00 · 20.0%
Pu
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-1.2009
eV/atom
Corrected total energy
-114.2851
eV
Raw total energy
-114.2851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
50.4832
Total magnetisation
-11.4732
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

Dy3Te4 PuTe

Computed at

2023-06-29 19:52:30.895664

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: agm005702915).

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 agm005702915
data_agm005702915
_cell_length_a     8.79121
_cell_length_b     8.76804
_cell_length_c     8.76804
_cell_angle_alpha  89.92994
_cell_angle_beta   120.12634
_cell_angle_gamma  120.12635
_cell_volume       476.36510
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.51491 0.25959 0.25959 1.00000
  Te2 Te 0.00000 0.74455 0.25545 1.00000
  Te3 Te 0.00553 0.25749 0.25749 1.00000
  Te4 Te 0.50000 0.74830 0.25170 1.00000
  Te5 Te 0.50000 0.25170 0.74830 1.00000
  Te6 Te 0.99447 0.74251 0.74251 1.00000
  Te7 Te 1.00000 0.25545 0.74455 1.00000
  Te8 Te 0.48509 0.74041 0.74041 1.00000
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