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Pu2Cu2AgPd5

Alexandria ALEX

Alex-ID: agm005138720 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pu2Cu2AgPd5
Alex-ID
agm005138720
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
353.30
ų
Cell a
3.9452
Å
Cell b
9.4631
Å
Cell c
9.4631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cu2AgPd5
Pu
4.00 · 20.0%
Cu
4.00 · 20.0%
Ag
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.3218
eV/atom
Corrected total energy
-138.0348
eV
Raw total energy
-138.0348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
70.3319
Total magnetisation
20.7090
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pu2CuPd3 PuPd3 Ag Cu

Computed at

2022-07-14 18:27:39.424010

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: agm005138720).

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 agm005138720
data_agm005138720
_cell_length_a     3.94523
_cell_length_b     9.46315
_cell_length_c     9.46315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.29990
_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 0.00000 0.67748 0.17748 1.00000
  Pu2 Pu 0.00000 0.32252 0.82252 1.00000
  Pu3 Pu 0.00000 0.17748 0.32252 1.00000
  Pu4 Pu 0.00000 0.82252 0.67748 1.00000
  Cu1 Cu 0.00000 0.11970 0.61970 1.00000
  Cu2 Cu 0.00000 0.88030 0.38030 1.00000
  Cu3 Cu 0.00000 0.61970 0.88030 1.00000
  Cu4 Cu 0.00000 0.38030 0.11970 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20634 0.06823 1.00000
  Pd2 Pd 0.50000 0.79366 0.93177 1.00000
  Pd3 Pd 0.50000 0.06823 0.79366 1.00000
  Pd4 Pd 0.50000 0.70634 0.43177 1.00000
  Pd5 Pd 0.50000 0.93177 0.20634 1.00000
  Pd6 Pd 0.50000 0.29366 0.56823 1.00000
  Pd7 Pd 0.50000 0.56823 0.70634 1.00000
  Pd8 Pd 0.50000 0.43177 0.29366 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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