Navigation

HEAS Data Platform · Materials Science Database

PuBePd2

Alexandria ALEX

Alex-ID: agm005806024 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PuBePd2
Alex-ID
agm005806024
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.92
ų
Cell a
3.9760
Å
Cell b
4.1010
Å
Cell c
8.8824
Å
α angle
103.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBePd2
Pu
2.00 · 25.0%
Be
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.4495
eV/atom
Corrected total energy
-60.4835
eV
Raw total energy
-60.4835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
27.0815
Total magnetisation
10.9545
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

Pu2BePd3 BePd

Computed at

2023-07-11 19:45:49.917836

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: agm005806024).

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 agm005806024
data_agm005806024
_cell_length_a     3.97601
_cell_length_b     4.10095
_cell_length_c     8.88241
_cell_angle_alpha  103.34693
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.91957
_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 0.85417 0.70835 1.00000
  Pu2 Pu 0.00000 0.14583 0.29165 1.00000
  Be1 Be 0.50000 0.56872 0.13745 1.00000
  Be2 Be 0.50000 0.43128 0.86255 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.69847 0.39694 1.00000
  Pd4 Pd 0.50000 0.30153 0.60306 1.00000
Get direct link