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PuCr2

Alexandria ALEX

Alex-ID: agm002145123 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PuCr2
Alex-ID
agm002145123
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
193.68
ų
Cell a
5.5278
Å
Cell b
5.5278
Å
Cell c
7.3189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCr2
Cr
8.00 · 66.7%
Pu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3017
eV/atom
Formation energy
0.3017
eV/atom
Corrected total energy
-130.6949
eV
Raw total energy
-130.6949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4154
Total magnetisation
10.7204
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

Cr Pu

Computed at

2018-07-04 06:34:37

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: agm002145123).

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 agm002145123
data_agm002145123
_cell_length_a     5.52780
_cell_length_b     5.52780
_cell_length_c     7.31886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.67708
_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
  Cr1 Cr 0.83236 0.16764 0.25000 1.00000
  Cr2 Cr 0.83236 0.66473 0.25000 1.00000
  Cr3 Cr 0.66473 0.83236 0.75000 1.00000
  Cr4 Cr 0.16764 0.83236 0.75000 1.00000
  Cr5 Cr 0.33527 0.16764 0.25000 1.00000
  Cr6 Cr 0.00000 0.00000 0.00000 1.00000
  Cr7 Cr 0.16764 0.33527 0.75000 1.00000
  Cr8 Cr 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66667 0.33333 0.55950 1.00000
  Pu2 Pu 0.33333 0.66667 0.44050 1.00000
  Pu3 Pu 0.33333 0.66667 0.05950 1.00000
  Pu4 Pu 0.66667 0.33333 0.94050 1.00000
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