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Ce6PuAu5

Alexandria ALEX

Alex-ID: agm006106972 · Space group: Immm (#71)

Basic Information

Formula
Ce6PuAu5
Alex-ID
agm006106972
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.11
ų
Cell a
5.2408
Å
Cell b
7.3678
Å
Cell c
9.0577
Å
α angle
65.99
°
β angle
73.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuAu5
Au
5.00 · 41.7%
Ce
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-72.1427
eV
Raw total energy
-72.1427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
33.8744
Total magnetisation
13.2338
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ce10PuAu6 Pu CeAu

Computed at

2023-08-23 13:52:07.896142

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: agm006106972).

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 agm006106972
data_agm006106972
_cell_length_a     5.24076
_cell_length_b     7.36779
_cell_length_c     9.05766
_cell_angle_alpha  65.99229
_cell_angle_beta   73.21943
_cell_angle_gamma  90.00056
_cell_volume       303.10998
_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 0.65554 0.15592 0.68840 1.00000
  Au2 Au 0.33349 0.33328 0.33370 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.66651 0.66672 0.66630 1.00000
  Au5 Au 0.34446 0.84408 0.31160 1.00000
  Ce1 Ce 0.82939 0.57579 0.34169 1.00000
  Ce2 Ce 0.82932 0.08249 0.34185 1.00000
  Ce3 Ce 0.50009 0.74168 0.99985 1.00000
  Ce4 Ce 0.49991 0.25832 0.00015 1.00000
  Ce5 Ce 0.17068 0.91751 0.65815 1.00000
  Ce6 Ce 0.17061 0.42421 0.65831 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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