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DyPu(InAu2)2

Alexandria ALEX

Alex-ID: agm044237955 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
DyPu(InAu2)2
Alex-ID
agm044237955
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.82
ų
Cell a
8.5964
Å
Cell b
8.5964
Å
Cell c
8.5964
Å
α angle
33.76
°
β angle
33.76
°
γ angle
33.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu(InAu2)2
Dy
1.00 · 12.5%
Pu
1.00 · 12.5%
In
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.5419
eV/atom
Corrected total energy
-41.9195
eV
Raw total energy
-41.9194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3929
Total magnetisation
5.6318
μB

Additional Information

Prototype ID

ABC2D4_208_spg139

Decomposition

Pu3(InAu2)2 DyInAu2 PuAu2 In2Au

Computed at

2025-02-27 09:03:43

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: agm044237955).

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 agm044237955
data_agm044237955
_cell_length_a     8.59642
_cell_length_b     8.59642
_cell_length_c     8.59642
_cell_angle_alpha  33.76249
_cell_angle_beta   33.76249
_cell_angle_gamma  33.76249
_cell_volume       174.82488
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  In1 In 0.24871 0.24871 0.24871 1.00000
  In2 In 0.75129 0.75129 0.75129 1.00000
  Au1 Au 0.62911 0.62911 0.62911 1.00000
  Au2 Au 0.12265 0.12265 0.12265 1.00000
  Au3 Au 0.87735 0.87735 0.87735 1.00000
  Au4 Au 0.37089 0.37089 0.37089 1.00000
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