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Pu3Be2Re7

Alexandria ALEX

Alex-ID: agm101147192 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Be2Re7
Alex-ID
agm101147192
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.97
ų
Cell a
9.0547
Å
Cell b
9.0547
Å
Cell c
9.0547
Å
α angle
33.73
°
β angle
33.73
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Be2Re7
Pu
3.00 · 25.0%
Be
2.00 · 16.7%
Re
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1737
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-137.1309
eV
Raw total energy
-137.1309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
26.0557
Total magnetisation
-4.7711
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

BeRe2 Pu Re

Computed at

2025-05-15 17:19:01

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: agm101147192).

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 agm101147192
data_agm101147192
_cell_length_a     9.05470
_cell_length_b     9.05470
_cell_length_c     9.05470
_cell_angle_alpha  33.73185
_cell_angle_beta   33.73185
_cell_angle_gamma  33.73185
_cell_volume       203.96553
_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
  Pu2 Pu 0.85717 0.85717 0.85717 1.00000
  Pu3 Pu 0.14283 0.14283 0.14283 1.00000
  Be1 Be 0.66629 0.66629 0.66629 1.00000
  Be2 Be 0.33371 0.33371 0.33371 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.42226 0.42226 0.92739 1.00000
  Re3 Re 0.92739 0.42226 0.42226 1.00000
  Re4 Re 0.42226 0.92739 0.42226 1.00000
  Re5 Re 0.57774 0.57774 0.07261 1.00000
  Re6 Re 0.57774 0.07261 0.57774 1.00000
  Re7 Re 0.07261 0.57774 0.57774 1.00000
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