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Pu2Cr3Ge

Alexandria ALEX

Alex-ID: agm002370586 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Cr3Ge
Alex-ID
agm002370586
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.78
ų
Cell a
5.1647
Å
Cell b
5.0186
Å
Cell c
5.0186
Å
α angle
66.10
°
β angle
57.21
°
γ angle
57.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cr3Ge
Cr
3.00 · 50.0%
Ge
1.00 · 16.7%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4863
eV/atom
Formation energy
0.2989
eV/atom
Corrected total energy
-60.3579
eV
Raw total energy
-60.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.0568
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Pu5Ge3 Pu Cr

Computed at

2019-05-04 14:24:32

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: agm002370586).

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 agm002370586
data_agm002370586
_cell_length_a     5.16470
_cell_length_b     5.01862
_cell_length_c     5.01862
_cell_angle_alpha  66.10215
_cell_angle_beta   57.21284
_cell_angle_gamma  57.21284
_cell_volume       90.77665
_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 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.70686 0.59705 0.59705 1.00000
  Pu2 Pu 0.29314 0.40295 0.40295 1.00000
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