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Pu6CdSb2

Alexandria ALEX

Alex-ID: agm005604354 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu6CdSb2
Alex-ID
agm005604354
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
232.27
ų
Cell a
3.3694
Å
Cell b
8.9224
Å
Cell c
8.9210
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6CdSb2
Pu
6.00 · 66.7%
Cd
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2734
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-95.9301
eV
Raw total energy
-95.9301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.3622
Total magnetisation
36.8313
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

PuCd2 Pu4Sb3 Pu

Computed at

2023-07-12 08:35:27.286727

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: agm005604354).

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 agm005604354
data_agm005604354
_cell_length_a     3.36942
_cell_length_b     8.92243
_cell_length_c     8.92103
_cell_angle_alpha  119.99832
_cell_angle_beta   90.00015
_cell_angle_gamma  89.99992
_cell_volume       232.26920
_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 0.50000 0.33634 0.33634 1.00000
  Pu2 Pu 0.50000 0.66366 0.66366 1.00000
  Pu3 Pu 0.50000 0.00000 0.66366 1.00000
  Pu4 Pu 0.50000 0.66366 1.00000 1.00000
  Pu5 Pu 0.50000 0.33634 0.00000 1.00000
  Pu6 Pu 0.50000 1.00000 0.33634 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.33333 0.66666 1.00000
  Sb2 Sb 0.00000 0.66667 0.33333 1.00000
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