Ho(PuPb4)3

Alexandria ALEX

Alex-ID: agm078066546 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Ho(PuPb4)3

Alex-ID

agm078066546

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

459.48

Å³

Cell a

4.8581

Cell b

4.8581

Cell c

19.4682

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho(PuPb4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1915

eV/atom

Corrected total energy

-95.1390

Raw total energy

-95.1390

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

39.5194

Total magnetisation

-5.7661

μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ho(PuPb4)3

Computed at

2025-01-09 17:13:20

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: agm078066546).

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 agm078066546
data_agm078066546
_cell_length_a     4.85815
_cell_length_b     4.85815
_cell_length_c     19.46825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.48174
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.25082 1.00000
  Pu2 Pu 0.50000 0.50000 0.74918 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.12479 1.00000
  Pb2 Pb 0.50000 0.00000 0.87521 1.00000
  Pb3 Pb 0.00000 0.50000 0.12479 1.00000
  Pb4 Pb 0.00000 0.50000 0.87521 1.00000
  Pb5 Pb 0.50000 0.00000 0.37517 1.00000
  Pb6 Pb 0.50000 0.00000 0.62483 1.00000
  Pb7 Pb 0.00000 0.50000 0.37517 1.00000
  Pb8 Pb 0.00000 0.50000 0.62483 1.00000
  Pb9 Pb 0.00000 0.00000 0.25026 1.00000
  Pb10 Pb 0.00000 0.00000 0.74974 1.00000
  Pb11 Pb 0.00000 0.00000 0.00000 1.00000
  Pb12 Pb 0.00000 0.00000 0.50000 1.00000

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