PuThNb2(Al8Cu3)2

Alexandria ALEX

Alex-ID: agm010540754 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

PuThNb2(Al8Cu3)2

Alex-ID

agm010540754

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

435.07

Å³

Cell a

5.0947

Cell b

6.4892

Cell c

13.7863

α angle

82.53

β angle

85.10

γ angle

74.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PuThNb2(Al8Cu3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

Energy & Stability

Energy above hull

0.2110

eV/atom

Formation energy

-0.1400

eV/atom

Corrected total energy

-130.4224

Raw total energy

-130.4224

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0043

DOS at Fermi level

15.5566

Total magnetisation

5.5462

μB

Additional Information

Prototype ID

ABC2D6E16_9_spg1

Decomposition

PuAl7Cu5 PuAl2 ThAl3Cu2 Pu(Al2Cu)4 NbAl3

Computed at

2024-06-24 11:53:19.730983

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: agm010540754).

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 agm010540754
data_agm010540754
_cell_length_a     5.09468
_cell_length_b     6.48923
_cell_length_c     13.78630
_cell_angle_alpha  82.52892
_cell_angle_beta   85.09639
_cell_angle_gamma  74.59957
_cell_volume       435.06746
_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 0.07694 0.99265 0.03989 1.00000
  Th1 Th 0.55647 0.92300 0.49250 1.00000
  Nb1 Nb 0.72111 0.48668 0.69386 1.00000
  Nb2 Nb 0.16187 0.57531 0.18431 1.00000
  Al1 Al 0.59759 0.00844 0.92955 1.00000
  Al2 Al 0.21934 0.72230 0.36206 1.00000
  Al3 Al 0.96167 0.11414 0.59547 1.00000
  Al4 Al 0.50908 0.33915 0.05088 1.00000
  Al5 Al 0.16649 0.69165 0.66376 1.00000
  Al6 Al 0.60777 0.75517 0.13823 1.00000
  Al7 Al 0.27005 0.36206 0.82527 1.00000
  Al8 Al 0.98029 0.20537 0.38077 1.00000
  Al9 Al 0.02484 0.06763 0.79104 1.00000
  Al10 Al 0.82015 0.95965 0.25681 1.00000
  Al11 Al 0.59677 0.92227 0.71515 1.00000
  Al12 Al 0.29553 0.12097 0.21614 1.00000
  Al13 Al 0.02949 0.49433 0.51397 1.00000
  Al14 Al 0.40674 0.69846 0.87757 1.00000
  Al15 Al 0.55665 0.43037 0.50378 1.00000
  Al16 Al 0.98051 0.52119 0.01070 1.00000
  Cu1 Cu 0.31175 0.27393 0.65243 1.00000
  Cu2 Cu 0.77358 0.35204 0.19520 1.00000
  Cu3 Cu 0.91591 0.71702 0.83991 1.00000
  Cu4 Cu 0.73541 0.60198 0.33609 1.00000
  Cu5 Cu 0.77322 0.35544 0.89148 1.00000
  Cu6 Cu 0.45078 0.30881 0.34316 1.00000

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