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DyPu2Sb3

Alexandria ALEX

Alex-ID: agm017204186 · Space group: C2/m (#12)

Basic Information

Formula
DyPu2Sb3
Alex-ID
agm017204186
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.67
ų
Cell a
7.6434
Å
Cell b
7.6434
Å
Cell c
7.6445
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu2Sb3
Dy
2.00 · 16.7%
Pu
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.7613
eV/atom
Corrected total energy
-100.4057
eV
Raw total energy
-100.4057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
55.4180
Total magnetisation
10.3829
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

PuSb2 Pu4Sb3 DySb

Computed at

2025-04-14 07:35:17

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: agm017204186).

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 agm017204186
data_agm017204186
_cell_length_a     7.64343
_cell_length_b     7.64343
_cell_length_c     7.64446
_cell_angle_alpha  80.40596
_cell_angle_beta   99.59404
_cell_angle_gamma  60.00500
_cell_volume       364.67295
_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 0.66672 0.66672 0.00000 1.00000
  Dy2 Dy 0.33328 0.33328 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.83372 0.83372 0.50000 1.00000
  Pu4 Pu 0.16628 0.16628 0.50000 1.00000
  Sb1 Sb 0.74879 0.25121 0.24912 1.00000
  Sb2 Sb 0.25121 0.74879 0.75088 1.00000
  Sb3 Sb 0.08330 0.58267 0.24972 1.00000
  Sb4 Sb 0.41733 0.91670 0.24972 1.00000
  Sb5 Sb 0.58267 0.08330 0.75028 1.00000
  Sb6 Sb 0.91670 0.41733 0.75028 1.00000
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