Pu3(SbRh)2

Alexandria ALEX

Alex-ID: agm005560751 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Pu3(SbRh)2

Alex-ID

agm005560751

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

646.70

Å³

Cell a

5.7680

Cell b

8.3509

Cell c

13.4259

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu3(SbRh)2

12.00 · 42.9%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6471

eV/atom

Corrected total energy

-281.8932

Raw total energy

-281.8932

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0015

DOS at Fermi level

105.4170

Total magnetisation

65.1309

μB

Additional Information

Prototype ID

A2B2C3_13_spg57

Decomposition

Pu3(SbRh)2

Computed at

2023-06-09 21:51:47.748796

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: agm005560751).

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 agm005560751
data_agm005560751
_cell_length_a     5.76796
_cell_length_b     8.35095
_cell_length_c     13.42586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.69522
_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 0.16539 0.60378 0.09352 1.00000
  Pu2 Pu 0.83461 0.39622 0.59352 1.00000
  Pu3 Pu 0.83461 0.10378 0.40648 1.00000
  Pu4 Pu 0.16539 0.89622 0.90648 1.00000
  Pu5 Pu 0.83461 0.39622 0.90648 1.00000
  Pu6 Pu 0.16539 0.60378 0.40648 1.00000
  Pu7 Pu 0.16539 0.89622 0.59352 1.00000
  Pu8 Pu 0.83461 0.10378 0.09352 1.00000
  Pu9 Pu 0.38366 0.22972 0.25000 1.00000
  Pu10 Pu 0.61634 0.77028 0.75000 1.00000
  Pu11 Pu 0.61634 0.72972 0.25000 1.00000
  Pu12 Pu 0.38366 0.27028 0.75000 1.00000
  Sb1 Sb 0.30965 0.25000 0.00000 1.00000
  Sb2 Sb 0.69035 0.75000 0.50000 1.00000
  Sb3 Sb 0.69035 0.75000 0.00000 1.00000
  Sb4 Sb 0.30965 0.25000 0.50000 1.00000
  Sb5 Sb 0.89140 0.39077 0.25000 1.00000
  Sb6 Sb 0.10860 0.60923 0.75000 1.00000
  Sb7 Sb 0.10860 0.89077 0.25000 1.00000
  Sb8 Sb 0.89140 0.10923 0.75000 1.00000
  Rh1 Rh 0.61978 0.45081 0.09277 1.00000
  Rh2 Rh 0.38022 0.54919 0.59277 1.00000
  Rh3 Rh 0.38022 0.95081 0.40723 1.00000
  Rh4 Rh 0.61978 0.04919 0.90723 1.00000
  Rh5 Rh 0.38022 0.54919 0.90723 1.00000
  Rh6 Rh 0.61978 0.45081 0.40723 1.00000
  Rh7 Rh 0.61978 0.04919 0.59277 1.00000
  Rh8 Rh 0.38022 0.95081 0.09277 1.00000

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