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PuCd2Sb3

Alexandria ALEX

Alex-ID: agm053255033 · Space group: P2_1/m (#11)

Basic Information

Formula
PuCd2Sb3
Alex-ID
agm053255033
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
345.11
ų
Cell a
4.5474
Å
Cell b
6.6456
Å
Cell c
12.4528
Å
α angle
66.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCd2Sb3
Pu
2.00 · 16.7%
Cd
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-58.9698
eV
Raw total energy
-58.9698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
29.0157
Total magnetisation
10.3344
μB

Additional Information

Prototype ID

AB2C3_2159_spg11

Decomposition

PuCdSb2 CdSb

Computed at

2024-08-25 18:11:53.956509

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: agm053255033).

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 agm053255033
data_agm053255033
_cell_length_a     4.54740
_cell_length_b     6.64559
_cell_length_c     12.45280
_cell_angle_alpha  66.49727
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.10617
_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
  Pu1 Pu 0.25000 0.08571 0.18012 1.00000
  Pu2 Pu 0.75000 0.91429 0.81988 1.00000
  Cd1 Cd 0.25000 0.40977 0.41066 1.00000
  Cd2 Cd 0.75000 0.59023 0.58934 1.00000
  Cd3 Cd 0.25000 0.49076 0.88906 1.00000
  Cd4 Cd 0.75000 0.50924 0.11094 1.00000
  Sb1 Sb 0.75000 0.18599 0.34803 1.00000
  Sb2 Sb 0.25000 0.81401 0.65197 1.00000
  Sb3 Sb 0.25000 0.79346 0.02521 1.00000
  Sb4 Sb 0.75000 0.20654 0.97479 1.00000
  Sb5 Sb 0.75000 0.74707 0.33293 1.00000
  Sb6 Sb 0.25000 0.25293 0.66707 1.00000
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