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Pu7Ga6Co5Ge3

Alexandria ALEX

Alex-ID: agm017369349 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pu7Ga6Co5Ge3
Alex-ID
agm017369349
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
391.93
ų
Cell a
10.7078
Å
Cell b
10.7078
Å
Cell c
3.9471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Ga6Co5Ge3
Pu
7.00 · 33.3%
Ga
6.00 · 28.6%
Co
5.00 · 23.8%
Ge
3.00 · 14.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3598
eV/atom
Corrected total energy
-175.5259
eV
Raw total energy
-175.5259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
58.8810
Total magnetisation
23.5773
μB

Additional Information

Prototype ID

A3B5C6D7_1_spg174

Decomposition

Pu5Ge3 PuGaCo PuGa2Co PuCoGe

Computed at

2025-03-02 09:40:58

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: agm017369349).

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 agm017369349
data_agm017369349
_cell_length_a     10.70782
_cell_length_b     10.70782
_cell_length_c     3.94706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.92786
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.39031 0.08293 0.00000 1.00000
  Pu3 Pu 0.69262 0.60969 0.00000 1.00000
  Pu4 Pu 0.91707 0.30738 0.00000 1.00000
  Pu5 Pu 0.60934 0.93928 0.00000 1.00000
  Pu6 Pu 0.32994 0.39066 0.00000 1.00000
  Pu7 Pu 0.06072 0.67006 0.00000 1.00000
  Ga1 Ga 0.52561 0.34627 0.50000 1.00000
  Ga2 Ga 0.82066 0.47439 0.50000 1.00000
  Ga3 Ga 0.65373 0.17934 0.50000 1.00000
  Ga4 Ga 0.47705 0.65302 0.50000 1.00000
  Ga5 Ga 0.17597 0.52295 0.50000 1.00000
  Ga6 Ga 0.34698 0.82403 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.00000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
  Co3 Co 0.83003 0.09696 0.50000 1.00000
  Co4 Co 0.26694 0.16997 0.50000 1.00000
  Co5 Co 0.90304 0.73306 0.50000 1.00000
  Ge1 Ge 0.15295 0.91141 0.50000 1.00000
  Ge2 Ge 0.75846 0.84705 0.50000 1.00000
  Ge3 Ge 0.08859 0.24154 0.50000 1.00000
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