PuScNb2(Al8Rh3)2

Alexandria ALEX

Alex-ID: agm010443567 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

PuScNb2(Al8Rh3)2

Alex-ID

agm010443567

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

424.01

Å³

Cell a

5.0862

Cell b

6.9176

Cell c

12.8962

α angle

87.71

β angle

89.04

γ angle

69.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PuScNb2(Al8Rh3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

Energy & Stability

Energy above hull

0.2562

eV/atom

Formation energy

-0.4931

eV/atom

Corrected total energy

-157.6617

Raw total energy

-157.6617

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0110

DOS at Fermi level

17.5925

Total magnetisation

5.0421

μB

Additional Information

Prototype ID

ABC2D6E16_3_spg1

Decomposition

Pu3(Al3Rh)4 Nb2Al3Rh Sc2(Al3Rh)3 NbAl3 AlRh

Computed at

2024-05-28 09:20:47.863647

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: agm010443567).

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 agm010443567
data_agm010443567
_cell_length_a     5.08621
_cell_length_b     6.91761
_cell_length_c     12.89616
_cell_angle_alpha  87.70738
_cell_angle_beta   89.04294
_cell_angle_gamma  69.26372
_cell_volume       424.00931
_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 0.04984 0.88893 0.05490 1.00000
  Sc1 Sc 0.54773 0.90733 0.54604 1.00000
  Nb1 Nb 0.78485 0.55671 0.72218 1.00000
  Nb2 Nb 0.27185 0.56387 0.21918 1.00000
  Al1 Al 0.59144 0.84681 0.90770 1.00000
  Al2 Al 0.09590 0.85409 0.41359 1.00000
  Al3 Al 0.92986 0.17858 0.57388 1.00000
  Al4 Al 0.42517 0.18145 0.07567 1.00000
  Al5 Al 0.18871 0.71105 0.64052 1.00000
  Al6 Al 0.65867 0.71603 0.14400 1.00000
  Al7 Al 0.37995 0.41565 0.78701 1.00000
  Al8 Al 0.86512 0.42973 0.29069 1.00000
  Al9 Al 0.15852 0.12378 0.77443 1.00000
  Al10 Al 0.65778 0.13402 0.28171 1.00000
  Al11 Al 0.73019 0.99729 0.73292 1.00000
  Al12 Al 0.22407 0.02059 0.24064 1.00000
  Al13 Al 0.95925 0.53237 0.50039 1.00000
  Al14 Al 0.47872 0.51917 0.98941 1.00000
  Al15 Al 0.49314 0.44987 0.43889 1.00000
  Al16 Al 0.00856 0.43833 0.93383 1.00000
  Rh1 Rh 0.38334 0.29384 0.61132 1.00000
  Rh2 Rh 0.87915 0.31027 0.11080 1.00000
  Rh3 Rh 0.14799 0.77452 0.84585 1.00000
  Rh4 Rh 0.64325 0.78413 0.35030 1.00000
  Rh5 Rh 0.72998 0.17645 0.90673 1.00000
  Rh6 Rh 0.21698 0.19513 0.40739 1.00000

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