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ErPuAu6

Alexandria ALEX

Alex-ID: agm005828126 · Space group: R-3m (#166)

Basic Information

Formula
ErPuAu6
Alex-ID
agm005828126
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.96
ų
Cell a
4.8682
Å
Cell b
4.8838
Å
Cell c
8.5225
Å
α angle
89.83
°
β angle
73.41
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPuAu6
Er
1.00 · 12.5%
Pu
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.5139
eV/atom
Corrected total energy
-42.6705
eV
Raw total energy
-42.6705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
14.6595
Total magnetisation
5.3422
μB

Additional Information

Prototype ID

ABC6_40_spg166

Decomposition

ErAu4 PuAu2

Computed at

2023-07-24 20:24:59.600456

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: agm005828126).

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 agm005828126
data_agm005828126
_cell_length_a     4.86816
_cell_length_b     4.88379
_cell_length_c     8.52247
_cell_angle_alpha  89.83104
_cell_angle_beta   73.40530
_cell_angle_gamma  60.10572
_cell_volume       165.96009
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.24381 0.87808 0.63432 1.00000
  Au2 Au 0.50157 0.24808 0.74879 1.00000
  Au3 Au 0.25295 0.37452 0.11955 1.00000
  Au4 Au 0.49843 0.75192 0.25121 1.00000
  Au5 Au 0.75619 0.12192 0.36568 1.00000
  Au6 Au 0.74705 0.62548 0.88045 1.00000
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