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CePuAu6

Alexandria ALEX

Alex-ID: agm015137294 · Space group: R-3 (#148)

Basic Information

Formula
CePuAu6
Alex-ID
agm015137294
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
172.34
ų
Cell a
5.6076
Å
Cell b
5.6094
Å
Cell c
5.6055
Å
α angle
96.47
°
β angle
96.43
°
γ angle
97.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuAu6
Ce
1.00 · 12.5%
Pu
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.4802
eV/atom
Corrected total energy
-43.7713
eV
Raw total energy
-43.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.5742
Total magnetisation
-4.6413
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

CeAu6 CeAu3 PuAu2

Computed at

2024-10-03 14:10:02.431002

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: agm015137294).

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 agm015137294
data_agm015137294
_cell_length_a     5.60755
_cell_length_b     5.60935
_cell_length_c     5.60553
_cell_angle_alpha  96.46643
_cell_angle_beta   96.42523
_cell_angle_gamma  97.32048
_cell_volume       172.33879
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.24957 0.52726 0.97314 1.00000
  Au2 Au 0.47579 0.02526 0.75088 1.00000
  Au3 Au 0.02834 0.75124 0.47392 1.00000
  Au4 Au 0.52421 0.97474 0.24912 1.00000
  Au5 Au 0.75043 0.47274 0.02686 1.00000
  Au6 Au 0.97166 0.24876 0.52608 1.00000
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