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PuBe2Pd3

Alexandria ALEX

Alex-ID: agm035251925 · Space group: P6/mmm (#191)

Basic Information

Formula
PuBe2Pd3
Alex-ID
agm035251925
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
91.48
ų
Cell a
5.5271
Å
Cell b
5.5271
Å
Cell c
3.4580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBe2Pd3
Pu
1.00 · 16.7%
Be
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.5362
eV/atom
Corrected total energy
-40.5798
eV
Raw total energy
-40.5798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6103
Total magnetisation
5.4327
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Pu2BePd3 BePd

Computed at

2024-09-13 13:25:34.194689

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: agm035251925).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm035251925
data_agm035251925
_cell_length_a     5.52710
_cell_length_b     5.52710
_cell_length_c     3.45796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.48389
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.33333 0.66667 0.00000 1.00000
  Be2 Be 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
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