Navigation

HEAS Data Platform · Materials Science Database

Pu2BeRu

Alexandria ALEX

Alex-ID: agm002138752 · Space group: C2/m (#12)

Basic Information

Formula
Pu2BeRu
Alex-ID
agm002138752
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
62.47
ų
Cell a
3.3357
Å
Cell b
5.5024
Å
Cell c
5.5548
Å
α angle
40.32
°
β angle
72.53
°
γ angle
72.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BeRu
Ru
1.00 · 25.0%
Be
1.00 · 25.0%
Pu
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4369
eV/atom
Formation energy
0.2362
eV/atom
Corrected total energy
-40.7210
eV
Raw total energy
-40.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.9168
Total magnetisation
1.5296
μB

Additional Information

Prototype ID

ABC2_1028_spg107

Decomposition

Be3Ru2 Pu PuRu

Computed at

2023-03-24 11:13:32.734666

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: agm002138752).

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 agm002138752
data_agm002138752
_cell_length_a     3.33569
_cell_length_b     5.50238
_cell_length_c     5.55479
_cell_angle_alpha  40.31756
_cell_angle_beta   72.52717
_cell_angle_gamma  72.35532
_cell_volume       62.46668
_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
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
  Be1 Be 0.25000 0.25000 0.25000 1.00000
  Pu1 Pu 0.02917 0.01067 0.93099 1.00000
  Pu2 Pu 0.47083 0.48933 0.56901 1.00000
Get direct link