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Pu3Cd7Au4

Alexandria ALEX

Alex-ID: agm005697785 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Cd7Au4
Alex-ID
agm005697785
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.44
ų
Cell a
4.5350
Å
Cell b
8.6168
Å
Cell c
9.3130
Å
α angle
72.48
°
β angle
75.91
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cd7Au4
Pu
3.00 · 21.4%
Cd
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.2238
eV/atom
Corrected total energy
-65.7033
eV
Raw total energy
-65.7033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
46.8602
Total magnetisation
17.6159
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Cd3Au PuCdAu Cd

Computed at

2023-06-29 17:40:02.054053

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: agm005697785).

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 agm005697785
data_agm005697785
_cell_length_a     4.53501
_cell_length_b     8.61677
_cell_length_c     9.31302
_cell_angle_alpha  72.48146
_cell_angle_beta   75.90816
_cell_angle_gamma  74.74292
_cell_volume       329.43532
_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 0.29652 0.19086 0.21611 1.00000
  Pu2 Pu 0.70348 0.80914 0.78389 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.33111 0.82939 0.50840 1.00000
  Cd2 Cd 0.48780 0.20246 0.82195 1.00000
  Cd3 Cd 0.83797 0.38717 0.93688 1.00000
  Cd4 Cd 0.66889 0.17061 0.49160 1.00000
  Cd5 Cd 0.16203 0.61283 0.06312 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51220 0.79754 0.17805 1.00000
  Au1 Au 0.65296 0.44772 0.24636 1.00000
  Au2 Au 0.34704 0.55228 0.75364 1.00000
  Au3 Au 0.87997 0.91496 0.32510 1.00000
  Au4 Au 0.12003 0.08504 0.67490 1.00000
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