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ErPu5Au6

Alexandria ALEX

Alex-ID: agm067848828 · Space group: Cmmm (#65)

Basic Information

Formula
ErPu5Au6
Alex-ID
agm067848828
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.11
ų
Cell a
5.2156
Å
Cell b
6.9950
Å
Cell c
8.2625
Å
α angle
90.00
°
β angle
108.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu5Au6
Er
1.00 · 8.3%
Pu
5.00 · 41.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.4670
eV/atom
Corrected total energy
-101.4910
eV
Raw total energy
-101.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
50.5657
Total magnetisation
-17.2322
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

PuAu ErAu2 Pu

Computed at

2025-03-18 12:49:58

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: agm067848828).

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 agm067848828
data_agm067848828
_cell_length_a     5.21561
_cell_length_b     6.99502
_cell_length_c     8.26250
_cell_angle_alpha  90.00000
_cell_angle_beta   108.35602
_cell_angle_gamma  90.00000
_cell_volume       286.10541
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.17138 0.50000 0.84097 1.00000
  Pu2 Pu 0.82707 0.00000 0.15577 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.17293 0.00000 0.84423 1.00000
  Pu5 Pu 0.82862 0.50000 0.15903 1.00000
  Au1 Au 0.34041 0.75371 0.18314 1.00000
  Au2 Au 0.34041 0.24629 0.18314 1.00000
  Au3 Au 0.00000 0.24053 0.50000 1.00000
  Au4 Au 0.00000 0.75947 0.50000 1.00000
  Au5 Au 0.65959 0.75371 0.81686 1.00000
  Au6 Au 0.65959 0.24629 0.81686 1.00000
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