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PuAgPt

Alexandria ALEX

Alex-ID: agm005648011 · Space group: Cmcm (#63)

Basic Information

Formula
PuAgPt
Alex-ID
agm005648011
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.51
ų
Cell a
5.4005
Å
Cell b
5.6396
Å
Cell c
8.4550
Å
α angle
89.99
°
β angle
79.89
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAgPt
Pu
4.00 · 33.3%
Ag
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.4535
eV/atom
Corrected total energy
-98.5265
eV
Raw total energy
-98.5265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
43.9572
Total magnetisation
21.0719
μB

Additional Information

Prototype ID

ABC_439_spg194

Decomposition

Ag PuPt

Computed at

2023-06-19 11:13:00.467535

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: agm005648011).

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 agm005648011
data_agm005648011
_cell_length_a     5.40051
_cell_length_b     5.63960
_cell_length_c     8.45498
_cell_angle_alpha  89.99346
_cell_angle_beta   79.89232
_cell_angle_gamma  89.99375
_cell_volume       253.51443
_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 0.03567 0.99990 0.59527 1.00000
  Pu2 Pu 0.96416 0.50009 0.90481 1.00000
  Pu3 Pu 0.53584 0.99991 0.09519 1.00000
  Pu4 Pu 0.46433 0.50010 0.40473 1.00000
  Ag1 Ag 0.49992 0.25001 0.74991 1.00000
  Ag2 Ag 0.00007 0.75001 0.25009 1.00000
  Ag3 Ag 0.49993 0.74999 0.74991 1.00000
  Ag4 Ag 0.00008 0.24999 0.25009 1.00000
  Pt1 Pt 0.92953 0.49986 0.55997 1.00000
  Pt2 Pt 0.07061 0.00012 0.94012 1.00000
  Pt3 Pt 0.57047 0.00014 0.44003 1.00000
  Pt4 Pt 0.42939 0.49988 0.05988 1.00000
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