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Dy2PuSb3

Alexandria ALEX

Alex-ID: agm005656858 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2PuSb3
Alex-ID
agm005656858
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
360.58
ų
Cell a
6.2127
Å
Cell b
6.2218
Å
Cell c
9.8335
Å
α angle
108.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuSb3
Dy
4.00 · 33.3%
Pu
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.9438
eV/atom
Corrected total energy
-83.1384
eV
Raw total energy
-83.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
31.3120
Total magnetisation
10.1782
μB

Additional Information

Prototype ID

AB2C3_393_spg65

Decomposition

PuSb2 Pu4Sb3 DySb

Computed at

2023-08-24 17:11:39.373626

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: agm005656858).

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 agm005656858
data_agm005656858
_cell_length_a     6.21268
_cell_length_b     6.22181
_cell_length_c     9.83353
_cell_angle_alpha  108.44274
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.58419
_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 0.83420 0.66840 1.00000
  Dy2 Dy 0.50000 0.16580 0.33160 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.33299 0.66597 1.00000
  Pu2 Pu 0.00000 0.66701 0.33403 1.00000
  Sb1 Sb 0.50000 0.33363 0.66726 1.00000
  Sb2 Sb 0.00000 0.83367 0.66735 1.00000
  Sb3 Sb 0.50000 0.66637 0.33274 1.00000
  Sb4 Sb 0.00000 0.16633 0.33265 1.00000
  Sb5 Sb 0.00000 0.50000 0.00000 1.00000
  Sb6 Sb 0.50000 0.00000 0.00000 1.00000
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