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Dy2PuSb3

Alexandria ALEX

Alex-ID: agm033188993 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2PuSb3
Alex-ID
agm033188993
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.42
ų
Cell a
9.8234
Å
Cell b
9.8234
Å
Cell c
9.8234
Å
α angle
154.11
°
β angle
154.11
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuSb3
Dy
2.00 · 33.3%
Pu
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.9429
eV/atom
Corrected total energy
-41.5637
eV
Raw total energy
-41.5637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.2925
Total magnetisation
5.0625
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PuSb2 Pu4Sb3 DySb

Computed at

2025-04-13 17:26:19

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: agm033188993).

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 agm033188993
data_agm033188993
_cell_length_a     9.82337
_cell_length_b     9.82337
_cell_length_c     9.82337
_cell_angle_alpha  154.11434
_cell_angle_beta   154.11434
_cell_angle_gamma  36.93344
_cell_volume       180.42459
_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 0.16720 0.16720 0.00000 1.00000
  Dy2 Dy 0.83280 0.83280 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.33285 0.33285 0.00000 1.00000
  Sb3 Sb 0.66715 0.66715 0.00000 1.00000
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