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Pu5Cr2

Alexandria ALEX

Alex-ID: agm009848741 · Space group: P1 (#1)

Basic Information

Formula
Pu5Cr2
Alex-ID
agm009848741
Elements
2
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.28
ų
Cell a
3.1438
Å
Cell b
5.6782
Å
Cell c
8.4395
Å
α angle
85.62
°
β angle
97.01
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Cr2
Pu
5.00 · 71.4%
Cr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3237
eV/atom
Formation energy
0.3237
eV/atom
Corrected total energy
-88.6407
eV
Raw total energy
-88.6407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5905
Total magnetisation
11.1929
μB

Additional Information

Prototype ID

A2B5_4_spg12

Decomposition

Cr Pu

Computed at

2024-03-24 16:23:20.719233

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: agm009848741).

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 agm009848741
data_agm009848741
_cell_length_a     3.14380
_cell_length_b     5.67824
_cell_length_c     8.43946
_cell_angle_alpha  85.62480
_cell_angle_beta   97.00608
_cell_angle_gamma  115.17317
_cell_volume       135.27875
_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 0.27726 0.76078 0.29360 1.00000
  Pu2 Pu 0.72600 0.21748 0.71924 1.00000
  Pu3 Pu 0.50341 0.50220 0.98745 1.00000
  Pu4 Pu 0.49039 0.27137 0.39440 1.00000
  Pu5 Pu 0.52969 0.75297 0.59319 1.00000
  Cr1 Cr 0.11153 0.88410 0.91265 1.00000
  Cr2 Cr 0.83874 0.11272 0.11220 1.00000
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