Navigation

HEAS Data Platform · Materials Science Database

Pu4Cr5

Alexandria ALEX

Alex-ID: agm009337347 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Cr5
Alex-ID
agm009337347
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.09
ų
Cell a
6.7163
Å
Cell b
6.7163
Å
Cell c
6.1827
Å
α angle
70.61
°
β angle
70.61
°
γ angle
32.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Cr5
Pu
4.00 · 44.4%
Cr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3371
eV/atom
Formation energy
0.3371
eV/atom
Corrected total energy
-102.4108
eV
Raw total energy
-102.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.6547
Total magnetisation
0.3556
μB

Additional Information

Prototype ID

A4B5_734_spg12

Decomposition

Cr Pu

Computed at

2024-03-11 21:20:11.721869

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: agm009337347).

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 agm009337347
data_agm009337347
_cell_length_a     6.71630
_cell_length_b     6.71630
_cell_length_c     6.18267
_cell_angle_alpha  70.60740
_cell_angle_beta   70.60740
_cell_angle_gamma  32.62880
_cell_volume       141.09044
_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 0.18803 0.18803 0.69405 1.00000
  Pu2 Pu 0.81197 0.81197 0.30595 1.00000
  Pu3 Pu 0.57357 0.57357 0.62228 1.00000
  Pu4 Pu 0.42643 0.42643 0.37772 1.00000
  Cr1 Cr 0.33811 0.33811 0.97326 1.00000
  Cr2 Cr 0.66189 0.66189 0.02674 1.00000
  Cr3 Cr 0.12689 0.12689 0.25227 1.00000
  Cr4 Cr 0.87311 0.87311 0.74773 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
Get direct link