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Pu6AsRh5

Alexandria ALEX

Alex-ID: agm006109482 · Space group: P2/m (#10)

Basic Information

Formula
Pu6AsRh5
Alex-ID
agm006109482
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.00
ų
Cell a
4.6563
Å
Cell b
7.0270
Å
Cell c
7.5174
Å
α angle
89.96
°
β angle
100.31
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6AsRh5
As
1.00 · 8.3%
Rh
5.00 · 41.7%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.4208
eV/atom
Corrected total energy
-132.4480
eV
Raw total energy
-132.4480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
51.2562
Total magnetisation
9.5415
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

Pu4As3 PuRh2 PuRh

Computed at

2023-08-19 21:17:21.152811

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: agm006109482).

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 agm006109482
data_agm006109482
_cell_length_a     4.65633
_cell_length_b     7.02697
_cell_length_c     7.51737
_cell_angle_alpha  89.95709
_cell_angle_beta   100.30872
_cell_angle_gamma  90.09165
_cell_volume       241.99708
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.72369 0.49971 0.34425 1.00000
  Rh2 Rh 0.26505 0.99949 0.65424 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.73495 0.00051 0.34576 1.00000
  Rh5 Rh 0.27631 0.50029 0.65575 1.00000
  Pu1 Pu 0.78789 0.75018 0.66876 1.00000
  Pu2 Pu 0.78824 0.24918 0.66876 1.00000
  Pu3 Pu 0.50062 0.26025 0.99951 1.00000
  Pu4 Pu 0.49938 0.73975 0.00049 1.00000
  Pu5 Pu 0.21176 0.75082 0.33124 1.00000
  Pu6 Pu 0.21211 0.24982 0.33124 1.00000
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