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Pu6NiRh8

Alexandria ALEX

Alex-ID: agm072567014 · Space group: P-1 (#2)

Basic Information

Formula
Pu6NiRh8
Alex-ID
agm072567014
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
293.07
ų
Cell a
6.9862
Å
Cell b
7.3026
Å
Cell c
7.3409
Å
α angle
65.55
°
β angle
65.05
°
γ angle
64.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6NiRh8
Pu
6.00 · 40.0%
Ni
1.00 · 6.7%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.3249
eV/atom
Corrected total energy
-155.4598
eV
Raw total energy
-155.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
66.1585
Total magnetisation
9.5011
μB

Additional Information

Prototype ID

AB6C8_76_spg148

Decomposition

Pu2NiRh3 PuRh2 PuRh

Computed at

2024-10-07 07:48:39.068796

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: agm072567014).

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 agm072567014
data_agm072567014
_cell_length_a     6.98625
_cell_length_b     7.30258
_cell_length_c     7.34091
_cell_angle_alpha  65.54729
_cell_angle_beta   65.05101
_cell_angle_gamma  64.08491
_cell_volume       293.06764
_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
  Pu1 Pu 0.88915 0.62623 0.23702 1.00000
  Pu2 Pu 0.28940 0.91551 0.54347 1.00000
  Pu3 Pu 0.61723 0.17871 0.96985 1.00000
  Pu4 Pu 0.11085 0.37377 0.76298 1.00000
  Pu5 Pu 0.71060 0.08449 0.45653 1.00000
  Pu6 Pu 0.38277 0.82129 0.03015 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.85355 0.82498 0.82511 1.00000
  Rh2 Rh 0.14645 0.17502 0.17489 1.00000
  Rh3 Rh 0.90382 0.25778 0.58312 1.00000
  Rh4 Rh 0.67346 0.65806 0.66514 1.00000
  Rh5 Rh 0.28621 0.55359 0.90529 1.00000
  Rh6 Rh 0.09618 0.74222 0.41688 1.00000
  Rh7 Rh 0.32654 0.34194 0.33486 1.00000
  Rh8 Rh 0.71379 0.44641 0.09471 1.00000
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