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CePu5Au6

Alexandria ALEX

Alex-ID: agm006106969 · Space group: Immm (#71)

Basic Information

Formula
CePu5Au6
Alex-ID
agm006106969
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
292.58
ų
Cell a
5.2606
Å
Cell b
7.0802
Å
Cell c
9.0112
Å
α angle
113.13
°
β angle
107.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu5Au6
Au
6.00 · 50.0%
Ce
1.00 · 8.3%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.4308
eV/atom
Corrected total energy
-102.4271
eV
Raw total energy
-102.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
53.8935
Total magnetisation
16.7750
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PuAu CePuAu2

Computed at

2023-08-25 20:38:33.822222

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: agm006106969).

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 agm006106969
data_agm006106969
_cell_length_a     5.26058
_cell_length_b     7.08015
_cell_length_c     9.01125
_cell_angle_alpha  113.13104
_cell_angle_beta   107.02711
_cell_angle_gamma  90.00175
_cell_volume       292.58202
_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
  Au1 Au 0.16463 0.41880 0.32649 1.00000
  Au2 Au 0.16462 0.90769 0.32650 1.00000
  Au3 Au 0.50000 0.26335 0.00000 1.00000
  Au4 Au 0.50000 0.73665 1.00000 1.00000
  Au5 Au 0.83538 0.09231 0.67350 1.00000
  Au6 Au 0.83537 0.58120 0.67351 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.33259 0.83382 0.66766 1.00000
  Pu2 Pu 0.67385 0.67279 0.34557 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.32615 0.32721 0.65443 1.00000
  Pu5 Pu 0.66741 0.16618 0.33234 1.00000
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