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PuAs2Au

Alexandria ALEX

Alex-ID: agm044117841 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuAs2Au
Alex-ID
agm044117841
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
162.58
ų
Cell a
4.0615
Å
Cell b
4.0615
Å
Cell c
9.8559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAs2Au
Pu
2.00 · 25.0%
As
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5719
eV/atom
Corrected total energy
-58.4286
eV
Raw total energy
-58.4286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.0091
Total magnetisation
9.3902
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

PuAs2Au

Computed at

2025-07-01 15:51:14

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: agm044117841).

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 agm044117841
data_agm044117841
_cell_length_a     4.06147
_cell_length_b     4.06147
_cell_length_c     9.85587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.57826
_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 0.50000 0.73027 1.00000
  Pu2 Pu 0.50000 0.00000 0.26973 1.00000
  As1 As 0.50000 0.00000 0.79783 1.00000
  As2 As 0.00000 0.50000 0.20217 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
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