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Pu2Be25Cu

Alexandria ALEX

Alex-ID: agm007993983 · Space group: Fm-3 (#202)

Alexandria Database API

Basic Information

Formula
Pu2Be25Cu
Alex-ID
agm007993983
Elements
3
Sites
28
Space group
Fm-3 (#202)
Crystal system
cubic
Volume
270.93
ų
Cell a
7.2632
Å
Cell b
7.2632
Å
Cell c
7.2632
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Be25Cu
Pu
2.00 · 7.1%
Be
25.00 · 89.3%
Cu
1.00 · 3.6%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.1028
eV/atom
Corrected total energy
-128.8582
eV
Raw total energy
-128.8582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2221
Total magnetisation
10.0364
μB

Additional Information

Prototype ID

AB2C25_1_spg202

Decomposition

PuBe13 Be2Cu Pu

Computed at

2024-09-25 15:54:42.393340

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: agm007993983).

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 agm007993983
data_agm007993983
_cell_length_a     7.26315
_cell_length_b     7.26315
_cell_length_c     7.26315
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       270.93193
_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 0.75000 0.75000 0.75000 1.00000
  Pu2 Pu 0.25000 0.25000 0.25000 1.00000
  Be1 Be 0.21389 0.78611 0.43618 1.00000
  Be2 Be 0.78611 0.21389 0.56382 1.00000
  Be3 Be 0.43618 0.56382 0.21389 1.00000
  Be4 Be 0.56382 0.43618 0.78611 1.00000
  Be5 Be 0.69698 0.30302 0.06001 1.00000
  Be6 Be 0.30302 0.69698 0.93999 1.00000
  Be7 Be 0.06001 0.93999 0.69698 1.00000
  Be8 Be 0.93999 0.06001 0.30302 1.00000
  Be9 Be 0.78611 0.43618 0.21389 1.00000
  Be10 Be 0.21389 0.56382 0.78611 1.00000
  Be11 Be 0.56382 0.21389 0.43618 1.00000
  Be12 Be 0.43618 0.78611 0.56382 1.00000
  Be13 Be 0.30302 0.06001 0.69698 1.00000
  Be14 Be 0.69698 0.93999 0.30302 1.00000
  Be15 Be 0.93999 0.69698 0.06001 1.00000
  Be16 Be 0.06001 0.30302 0.93999 1.00000
  Be17 Be 0.43618 0.21389 0.78611 1.00000
  Be18 Be 0.56382 0.78611 0.21389 1.00000
  Be19 Be 0.21389 0.43618 0.56382 1.00000
  Be20 Be 0.78611 0.56382 0.43618 1.00000
  Be21 Be 0.06001 0.69698 0.30302 1.00000
  Be22 Be 0.93999 0.30302 0.69698 1.00000
  Be23 Be 0.69698 0.06001 0.93999 1.00000
  Be24 Be 0.30302 0.93999 0.06001 1.00000
  Be25 Be 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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