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Pu2CdAg6

Alexandria ALEX

Alex-ID: agm005772941 · Space group: R-3m (#166)

Basic Information

Formula
Pu2CdAg6
Alex-ID
agm005772941
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.25
ų
Cell a
5.8201
Å
Cell b
5.8198
Å
Cell c
5.8198
Å
α angle
93.05
°
β angle
93.05
°
γ angle
93.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CdAg6
Pu
2.00 · 22.2%
Cd
1.00 · 11.1%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
0.0926
eV/atom
Corrected total energy
-45.8617
eV
Raw total energy
-45.8617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
25.2917
Total magnetisation
11.8302
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

PuCdAg Ag PuAg2

Computed at

2023-07-12 07:55:34.637370

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: agm005772941).

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 agm005772941
data_agm005772941
_cell_length_a     5.82006
_cell_length_b     5.81975
_cell_length_c     5.81975
_cell_angle_alpha  93.04919
_cell_angle_beta   93.05015
_cell_angle_gamma  93.05014
_cell_volume       196.25418
_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 0.65970 0.65980 0.65980 1.00000
  Pu2 Pu 0.34030 0.34020 0.34020 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.16497 0.49996 0.83494 1.00000
  Ag2 Ag 0.83503 0.16506 0.50004 1.00000
  Ag3 Ag 0.83503 0.50004 0.16506 1.00000
  Ag4 Ag 0.50000 0.16503 0.83497 1.00000
  Ag5 Ag 0.16497 0.83494 0.49996 1.00000
  Ag6 Ag 0.50000 0.83497 0.16503 1.00000
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