Pu7Ga(CoGe3)4

Alexandria ALEX

Alex-ID: agm021306572 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula

Pu7Ga(CoGe3)4

Alex-ID

agm021306572

Elements

Sites

Space group

P4/m (#83)

Crystal system

tetragonal

Volume

451.53

Å³

Cell a

10.2740

Cell b

4.2777

Cell c

10.2738

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu7Ga(CoGe3)4

7.00 · 29.2%

1.00 · 4.2%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0012

eV/atom

Formation energy

-0.4352

eV/atom

Corrected total energy

-197.7020

Raw total energy

-197.7020

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0024

DOS at Fermi level

63.8109

Total magnetisation

-35.7280

μB

Additional Information

Prototype ID

AB4C7D12_7_spg83

Decomposition

Pu3Ga3CoGe2 Pu3Co2Ge7 Pu(CoGe)2 PuGe

Computed at

2025-03-14 15:40:31

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: agm021306572).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021306572
data_agm021306572
_cell_length_a     10.27396
_cell_length_b     4.27774
_cell_length_c     10.27383
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99903
_cell_angle_gamma  90.00000
_cell_volume       451.52815
_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 0.32818 0.50000 0.65944 1.00000
  Pu2 Pu 0.67182 0.50000 0.34056 1.00000
  Pu3 Pu 0.65939 0.50000 0.67174 1.00000
  Pu4 Pu 0.34061 0.50000 0.32826 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Pu6 Pu 0.50000 0.50000 0.00000 1.00000
  Pu7 Pu 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.27366 0.00000 0.88194 1.00000
  Co2 Co 0.72634 0.00000 0.11806 1.00000
  Co3 Co 0.88193 0.00000 0.72633 1.00000
  Co4 Co 0.11807 0.00000 0.27367 1.00000
  Ge1 Ge 0.48251 0.00000 0.78593 1.00000
  Ge2 Ge 0.51749 0.00000 0.21407 1.00000
  Ge3 Ge 0.78596 0.00000 0.51744 1.00000
  Ge4 Ge 0.21404 0.00000 0.48256 1.00000
  Ge5 Ge 0.11255 0.00000 0.71121 1.00000
  Ge6 Ge 0.88745 0.00000 0.28879 1.00000
  Ge7 Ge 0.71117 0.00000 0.88741 1.00000
  Ge8 Ge 0.28883 0.00000 0.11259 1.00000
  Ge9 Ge 0.19357 0.50000 0.92907 1.00000
  Ge10 Ge 0.80643 0.50000 0.07093 1.00000
  Ge11 Ge 0.92904 0.50000 0.80639 1.00000
  Ge12 Ge 0.07096 0.50000 0.19361 1.00000

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