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PuCd3Au2

Alexandria ALEX

Alex-ID: agm005608519 · Space group: C2/m (#12)

Basic Information

Formula
PuCd3Au2
Alex-ID
agm005608519
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.19
ų
Cell a
3.3496
Å
Cell b
9.9840
Å
Cell c
12.6585
Å
α angle
102.47
°
β angle
90.00
°
γ angle
99.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCd3Au2
Pu
3.00 · 16.7%
Cd
9.00 · 50.0%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.2061
eV/atom
Corrected total energy
-74.6818
eV
Raw total energy
-74.6818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
33.1417
Total magnetisation
-5.7278
μB

Additional Information

Prototype ID

AB2C3_2241_spg12

Decomposition

Pu2CdAu3 Cd3Au PuCdAu

Computed at

2023-08-07 14:00:00.745664

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: agm005608519).

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 agm005608519
data_agm005608519
_cell_length_a     3.34961
_cell_length_b     9.98400
_cell_length_c     12.65850
_cell_angle_alpha  102.47381
_cell_angle_beta   90.00000
_cell_angle_gamma  99.65698
_cell_volume       407.19361
_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 0.13958 0.27916 0.71362 1.00000
  Pu2 Pu 0.86042 0.72084 0.28638 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.05737 0.11474 0.34289 1.00000
  Cd2 Cd 0.94263 0.88526 0.65711 1.00000
  Cd3 Cd 0.21856 0.43712 0.37368 1.00000
  Cd4 Cd 0.78144 0.56288 0.62632 1.00000
  Cd5 Cd 0.62148 0.24295 0.18529 1.00000
  Cd6 Cd 0.37852 0.75705 0.81471 1.00000
  Cd7 Cd 0.50000 0.00000 0.50000 1.00000
  Cd8 Cd 0.34051 0.68102 0.03145 1.00000
  Cd9 Cd 0.65949 0.31898 0.96855 1.00000
  Au1 Au 0.23675 0.47350 0.15216 1.00000
  Au2 Au 0.76325 0.52650 0.84784 1.00000
  Au3 Au 0.46851 0.93703 0.19101 1.00000
  Au4 Au 0.53149 0.06297 0.80899 1.00000
  Au5 Au 0.35496 0.70993 0.49207 1.00000
  Au6 Au 0.64504 0.29007 0.50793 1.00000
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