Navigation

HEAS Data Platform · Materials Science Database

Pu5Cu2Sb5

Alexandria ALEX

Alex-ID: agm005666162 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Cu2Sb5
Alex-ID
agm005666162
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.15
ų
Cell a
4.3597
Å
Cell b
8.2857
Å
Cell c
9.0814
Å
α angle
87.68
°
β angle
76.11
°
γ angle
74.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Cu2Sb5
Pu
5.00 · 41.7%
Cu
2.00 · 16.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.4644
eV/atom
Corrected total energy
-106.1638
eV
Raw total energy
-106.1638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
48.1104
Total magnetisation
-28.9709
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pu3Cu3Sb4 Pu4Sb3 PuSb2

Computed at

2023-06-19 03:23:02.535660

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: agm005666162).

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 agm005666162
data_agm005666162
_cell_length_a     4.35966
_cell_length_b     8.28573
_cell_length_c     9.08141
_cell_angle_alpha  87.67987
_cell_angle_beta   76.11157
_cell_angle_gamma  74.74695
_cell_volume       307.14911
_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 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.68790 0.71780 0.90640 1.00000
  Pu3 Pu 0.37667 0.94302 0.30363 1.00000
  Pu4 Pu 0.62333 0.05698 0.69637 1.00000
  Pu5 Pu 0.31210 0.28220 0.09360 1.00000
  Cu1 Cu 0.38065 0.47924 0.75945 1.00000
  Cu2 Cu 0.61935 0.52076 0.24055 1.00000
  Sb1 Sb 0.69227 0.23443 0.38103 1.00000
  Sb2 Sb 0.92540 0.32609 0.82312 1.00000
  Sb3 Sb 0.07460 0.67391 0.17688 1.00000
  Sb4 Sb 0.30773 0.76557 0.61897 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link