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Pu3Co3Ge2

Alexandria ALEX

Alex-ID: agm009076130 · Space group: Cmcm (#63)

Basic Information

Formula
Pu3Co3Ge2
Alex-ID
agm009076130
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
283.92
ų
Cell a
5.7335
Å
Cell b
5.7335
Å
Cell c
12.9947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Co3Ge2
Pu
6.00 · 37.5%
Co
6.00 · 37.5%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-151.3178
eV
Raw total energy
-151.3178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
51.8850
Total magnetisation
28.5377
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Pu3(CoGe)2 Pu3(Co3Ge)2

Computed at

2024-07-08 15:06:01.502563

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: agm009076130).

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 agm009076130
data_agm009076130
_cell_length_a     5.73351
_cell_length_b     5.73351
_cell_length_c     12.99467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.34475
_cell_volume       283.92094
_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 0.07609 0.92391 0.88399 1.00000
  Pu2 Pu 0.92391 0.07609 0.38399 1.00000
  Pu3 Pu 0.07609 0.92391 0.61601 1.00000
  Pu4 Pu 0.92391 0.07609 0.11601 1.00000
  Pu5 Pu 0.36767 0.63233 0.75000 1.00000
  Pu6 Pu 0.63233 0.36767 0.25000 1.00000
  Co1 Co 0.39567 0.60433 0.95891 1.00000
  Co2 Co 0.60433 0.39567 0.45891 1.00000
  Co3 Co 0.39567 0.60433 0.54109 1.00000
  Co4 Co 0.60433 0.39567 0.04109 1.00000
  Co5 Co 0.67551 0.32449 0.75000 1.00000
  Co6 Co 0.32449 0.67551 0.25000 1.00000
  Ge1 Ge 0.21580 0.78420 0.41389 1.00000
  Ge2 Ge 0.78420 0.21580 0.91389 1.00000
  Ge3 Ge 0.21580 0.78420 0.08611 1.00000
  Ge4 Ge 0.78420 0.21580 0.58611 1.00000
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