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CePu6Rh5

Alexandria ALEX

Alex-ID: agm006114978 · Space group: C2/m (#12)

Basic Information

Formula
CePu6Rh5
Alex-ID
agm006114978
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.02
ų
Cell a
4.9688
Å
Cell b
7.0088
Å
Cell c
8.1406
Å
α angle
111.54
°
β angle
107.80
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu6Rh5
Rh
5.00 · 41.7%
Ce
1.00 · 8.3%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.3483
eV/atom
Corrected total energy
-132.8624
eV
Raw total energy
-132.8624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
43.0577
Total magnetisation
10.2684
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PuRh Pu CeRh

Computed at

2023-09-19 11:33:02.409337

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: agm006114978).

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 agm006114978
data_agm006114978
_cell_length_a     4.96884
_cell_length_b     7.00884
_cell_length_c     8.14057
_cell_angle_alpha  111.53699
_cell_angle_beta   107.80422
_cell_angle_gamma  90.05159
_cell_volume       249.02075
_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
  Rh1 Rh 0.65517 0.18062 0.30838 1.00000
  Rh2 Rh 0.33429 0.36174 0.67071 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.66571 0.63826 0.32929 1.00000
  Rh5 Rh 0.34483 0.81938 0.69162 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.83014 0.56154 0.66164 1.00000
  Pu2 Pu 0.81328 0.06345 0.62714 1.00000
  Pu3 Pu 0.51494 0.74569 0.03004 1.00000
  Pu4 Pu 0.48506 0.25431 0.96996 1.00000
  Pu5 Pu 0.18672 0.93655 0.37286 1.00000
  Pu6 Pu 0.16986 0.43846 0.33836 1.00000
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