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Pu2Co4Ge3

Alexandria ALEX

Alex-ID: agm003333997 · Space group: Cmce (#64)

Basic Information

Formula
Pu2Co4Ge3
Alex-ID
agm003333997
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
273.63
ų
Cell a
5.4968
Å
Cell b
6.6953
Å
Cell c
7.9268
Å
α angle
90.00
°
β angle
110.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Co4Ge3
Pu
4.00 · 22.2%
Co
8.00 · 44.4%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.3038
eV/atom
Corrected total energy
-147.4904
eV
Raw total energy
-147.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
44.6048
Total magnetisation
17.5761
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Pu3(Co3Ge)2 Pu(CoGe)2

Computed at

2022-01-27 02:39:34.226050

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: agm003333997).

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 agm003333997
data_agm003333997
_cell_length_a     5.49676
_cell_length_b     6.69527
_cell_length_c     7.92676
_cell_angle_alpha  90.00000
_cell_angle_beta   110.28693
_cell_angle_gamma  90.00000
_cell_volume       273.62641
_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 0.10216 0.58792 0.20432 1.00000
  Pu2 Pu 0.89784 0.41208 0.79568 1.00000
  Pu3 Pu 0.39784 0.08792 0.79568 1.00000
  Pu4 Pu 0.60216 0.91208 0.20432 1.00000
  Co1 Co 0.67586 0.75000 0.85172 1.00000
  Co2 Co 0.82414 0.25000 0.14828 1.00000
  Co3 Co 0.32414 0.25000 0.14828 1.00000
  Co4 Co 0.17586 0.75000 0.85172 1.00000
  Co5 Co 0.17143 0.98440 0.34286 1.00000
  Co6 Co 0.82857 0.01560 0.65714 1.00000
  Co7 Co 0.32857 0.48440 0.65714 1.00000
  Co8 Co 0.67143 0.51560 0.34286 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.51423 0.75000 0.52846 1.00000
  Ge4 Ge 0.98577 0.25000 0.47154 1.00000
  Ge5 Ge 0.48577 0.25000 0.47154 1.00000
  Ge6 Ge 0.01423 0.75000 0.52846 1.00000
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