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PuPaRe

Alexandria ALEX

Alex-ID: agm005658504 · Space group: C2/m (#12)

Basic Information

Formula
PuPaRe
Alex-ID
agm005658504
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.41
ų
Cell a
7.0319
Å
Cell b
7.0319
Å
Cell c
4.8121
Å
α angle
121.40
°
β angle
121.40
°
γ angle
46.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaRe
Pu
2.00 · 33.3%
Pa
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4033
eV/atom
Formation energy
0.3070
eV/atom
Corrected total energy
-70.7156
eV
Raw total energy
-70.7156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.6633
Total magnetisation
11.3330
μB

Additional Information

Prototype ID

ABC_11083_spg12

Decomposition

Pa2Re PaRe2 Pu

Computed at

2023-06-18 08:08:46.576657

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: agm005658504).

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 agm005658504
data_agm005658504
_cell_length_a     7.03191
_cell_length_b     7.03191
_cell_length_c     4.81209
_cell_angle_alpha  121.39960
_cell_angle_beta   121.39960
_cell_angle_gamma  46.61485
_cell_volume       142.40900
_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 0.23951 0.76049 0.00000 1.00000
  Pu2 Pu 0.76049 0.23951 1.00000 1.00000
  Pa1 Pa 0.66655 0.66655 0.74826 1.00000
  Pa2 Pa 0.33345 0.33345 0.25174 1.00000
  Re1 Re 0.76313 0.76313 0.38540 1.00000
  Re2 Re 0.23687 0.23687 0.61460 1.00000
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