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Pu2CdSb4

Alexandria ALEX

Alex-ID: agm044784669 · Space group: P1 (#1)

Basic Information

Formula
Pu2CdSb4
Alex-ID
agm044784669
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
396.23
ų
Cell a
9.8221
Å
Cell b
8.3211
Å
Cell c
6.6618
Å
α angle
63.14
°
β angle
59.84
°
γ angle
61.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CdSb4
Pu
4.00 · 28.6%
Cd
2.00 · 14.3%
Sb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
-0.2605
eV/atom
Corrected total energy
-95.8005
eV
Raw total energy
-95.8005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
47.6825
Total magnetisation
-0.1572
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

PuCdSb2 PuSb2

Computed at

2024-11-15 03:31:01.649894

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: agm044784669).

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 agm044784669
data_agm044784669
_cell_length_a     9.82207
_cell_length_b     8.32112
_cell_length_c     6.66177
_cell_angle_alpha  63.13537
_cell_angle_beta   59.83609
_cell_angle_gamma  61.14876
_cell_volume       396.23386
_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 0.24142 0.37982 0.60499 1.00000
  Pu2 Pu 0.22693 0.54831 0.06171 1.00000
  Pu3 Pu 0.26482 0.96686 0.32952 1.00000
  Pu4 Pu 0.79792 0.22303 0.27268 1.00000
  Cd1 Cd 0.70687 0.74614 0.48279 1.00000
  Cd2 Cd 0.85698 0.99009 0.87184 1.00000
  Sb1 Sb 0.99826 0.79039 0.45724 1.00000
  Sb2 Sb 0.16312 0.99731 0.88204 1.00000
  Sb3 Sb 0.50100 0.54660 0.54511 1.00000
  Sb4 Sb 0.52487 0.09150 0.81352 1.00000
  Sb5 Sb 0.51711 0.63200 0.05775 1.00000
  Sb6 Sb 0.92409 0.57594 0.99068 1.00000
  Sb7 Sb 0.96575 0.32803 0.52486 1.00000
  Sb8 Sb 0.52292 0.13661 0.25014 1.00000
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