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DyPu4Sb5

Alexandria ALEX

Alex-ID: agm006127983 · Space group: C2/m (#12)

Basic Information

Formula
DyPu4Sb5
Alex-ID
agm006127983
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.31
ų
Cell a
4.4177
Å
Cell b
7.6453
Å
Cell c
9.8703
Å
α angle
75.05
°
β angle
77.07
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu4Sb5
Dy
1.00 · 10.0%
Pu
4.00 · 40.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.6968
eV/atom
Corrected total energy
-89.5113
eV
Raw total energy
-89.5113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
50.3284
Total magnetisation
20.1491
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

PuSb2 Pu4Sb3 DySb

Computed at

2023-10-18 01:56:34

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: agm006127983).

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 agm006127983
data_agm006127983
_cell_length_a     4.41770
_cell_length_b     7.64525
_cell_length_c     9.87031
_cell_angle_alpha  75.05344
_cell_angle_beta   77.06842
_cell_angle_gamma  73.20682
_cell_volume       304.30786
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.60029 0.19927 0.60016 1.00000
  Pu2 Pu 0.19976 0.40080 0.19968 1.00000
  Pu3 Pu 0.80024 0.59920 0.80032 1.00000
  Pu4 Pu 0.39971 0.80073 0.39984 1.00000
  Sb1 Sb 0.19978 0.89933 0.70111 1.00000
  Sb2 Sb 0.80022 0.10067 0.29889 1.00000
  Sb3 Sb 0.40011 0.29949 0.90029 1.00000
  Sb4 Sb 0.00000 0.50000 0.50000 1.00000
  Sb5 Sb 0.59989 0.70051 0.09971 1.00000
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