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Ce3Dy2PuSb6

Alexandria ALEX

Alex-ID: agm034831419 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy2PuSb6
Alex-ID
agm034831419
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.15
ų
Cell a
9.9502
Å
Cell b
9.9502
Å
Cell c
8.8955
Å
α angle
77.15
°
β angle
102.85
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy2PuSb6
Ce
3.00 · 25.0%
Dy
2.00 · 16.7%
Pu
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.9946
eV/atom
Corrected total energy
-78.0102
eV
Raw total energy
-78.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
34.5151
Total magnetisation
-3.4087
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeDy2Sb3 Ce2PuSb3

Computed at

2025-03-24 08:55:32

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: agm034831419).

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 agm034831419
data_agm034831419
_cell_length_a     9.95021
_cell_length_b     9.95021
_cell_length_c     8.89545
_cell_angle_alpha  77.15116
_cell_angle_beta   102.84884
_cell_angle_gamma  154.12963
_cell_volume       374.14896
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16551 0.83449 0.33093 1.00000
  Ce3 Ce 0.83449 0.16551 0.66907 1.00000
  Dy1 Dy 0.83204 0.16796 0.16552 1.00000
  Dy2 Dy 0.16796 0.83204 0.83448 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66726 0.33274 0.07936 1.00000
  Sb2 Sb 0.66736 0.33264 0.58700 1.00000
  Sb3 Sb 0.33274 0.66726 0.92064 1.00000
  Sb4 Sb 0.00234 0.99766 0.75273 1.00000
  Sb5 Sb 0.99766 0.00234 0.24727 1.00000
  Sb6 Sb 0.33264 0.66736 0.41300 1.00000
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