Pu3P5Rh6

Alexandria ALEX

Alex-ID: agm016376316 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Pu3P5Rh6

Alex-ID

agm016376316

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

460.40

Å³

Cell a

3.8474

Cell b

9.7360

Cell c

12.2910

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu3P5Rh6

6.00 · 21.4%

10.00 · 35.7%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0377

eV/atom

Formation energy

-0.9157

eV/atom

Corrected total energy

-253.9477

Raw total energy

-253.9477

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0030

DOS at Fermi level

62.1593

Total magnetisation

30.5798

μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Pu(PRh)2 PuP Pu10P19Rh28

Computed at

2024-10-26 02:35:59.875287

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: agm016376316).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016376316
data_agm016376316
_cell_length_a     3.84741
_cell_length_b     9.73600
_cell_length_c     12.29105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.40294
_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 0.50000 0.74677 0.65382 1.00000
  Pu2 Pu 0.00000 0.25323 0.15382 1.00000
  Pu3 Pu 0.00000 0.25323 0.84618 1.00000
  Pu4 Pu 0.50000 0.77293 0.00000 1.00000
  Pu5 Pu 0.00000 0.22707 0.50000 1.00000
  Pu6 Pu 0.50000 0.74677 0.34618 1.00000
  P1 P 0.50000 0.03147 0.87986 1.00000
  P2 P 0.50000 0.34141 0.67307 1.00000
  P3 P 0.50000 0.37450 0.00000 1.00000
  P4 P 0.00000 0.96853 0.62014 1.00000
  P5 P 0.00000 0.62550 0.50000 1.00000
  P6 P 0.50000 0.03147 0.12014 1.00000
  P7 P 0.00000 0.96853 0.37986 1.00000
  P8 P 0.50000 0.34141 0.32693 1.00000
  P9 P 0.00000 0.65859 0.82693 1.00000
  P10 P 0.00000 0.65859 0.17307 1.00000
  Rh1 Rh 0.50000 0.51525 0.83218 1.00000
  Rh2 Rh 0.00000 0.48475 0.66782 1.00000
  Rh3 Rh 0.00000 0.90256 0.80296 1.00000
  Rh4 Rh 0.00000 0.01856 0.00000 1.00000
  Rh5 Rh 0.50000 0.98144 0.50000 1.00000
  Rh6 Rh 0.50000 0.09744 0.69704 1.00000
  Rh7 Rh 0.50000 0.09744 0.30296 1.00000
  Rh8 Rh 0.00000 0.52092 0.00000 1.00000
  Rh9 Rh 0.50000 0.51525 0.16782 1.00000
  Rh10 Rh 0.00000 0.90256 0.19704 1.00000
  Rh11 Rh 0.50000 0.47908 0.50000 1.00000
  Rh12 Rh 0.00000 0.48475 0.33218 1.00000

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