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Pu3Co3Ge8

Alexandria ALEX

Alex-ID: agm005685534 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Co3Ge8
Alex-ID
agm005685534
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.93
ų
Cell a
4.3824
Å
Cell b
7.9823
Å
Cell c
8.4182
Å
α angle
61.05
°
β angle
74.91
°
γ angle
74.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Co3Ge8
Pu
3.00 · 21.4%
Co
3.00 · 21.4%
Ge
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.2830
eV/atom
Corrected total energy
-105.2680
eV
Raw total energy
-105.2680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
26.8532
Total magnetisation
17.8529
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Pu3Co2Ge7 PuCoGe3 Pu(CoGe)2

Computed at

2023-06-29 11:11:15.191955

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: agm005685534).

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 agm005685534
data_agm005685534
_cell_length_a     4.38242
_cell_length_b     7.98233
_cell_length_c     8.41820
_cell_angle_alpha  61.05012
_cell_angle_beta   74.91247
_cell_angle_gamma  74.06731
_cell_volume       244.93027
_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 0.29165 0.74141 0.67529 1.00000
  Pu2 Pu 0.70835 0.25859 0.32471 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.67213 0.65251 0.00323 1.00000
  Co3 Co 0.32787 0.34749 0.99677 1.00000
  Ge1 Ge 0.12599 0.15941 0.58861 1.00000
  Ge2 Ge 0.87401 0.84059 0.41139 1.00000
  Ge3 Ge 0.84926 0.43748 0.86399 1.00000
  Ge4 Ge 0.15074 0.56252 0.13601 1.00000
  Ge5 Ge 0.51667 0.66293 0.30373 1.00000
  Ge6 Ge 0.48333 0.33707 0.69627 1.00000
  Ge7 Ge 0.35689 0.03953 0.24668 1.00000
  Ge8 Ge 0.64311 0.96047 0.75332 1.00000
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