Pu3(GaFe3)2

Alexandria ALEX

Alex-ID: agm028820134 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula

Pu3(GaFe3)2

Alex-ID

agm028820134

Elements

Sites

Space group

Im-3m (#229)

Crystal system

cubic

Volume

346.48

Å³

Cell a

7.6636

Cell b

7.6636

Cell c

7.6636

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu3(GaFe3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0112

eV/atom

Formation energy

-0.1756

eV/atom

Corrected total energy

-203.5243

Raw total energy

-203.5243

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

43.5097

Total magnetisation

8.5162

μB

Additional Information

Prototype ID

A2B3C6_6_spg229

Decomposition

PuGaFe Fe PuFe2

Computed at

2024-09-13 14:04:40.243868

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: agm028820134).

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 agm028820134
data_agm028820134
_cell_length_a     7.66363
_cell_length_b     7.66363
_cell_length_c     7.66363
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       346.48241
_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 0.72348 0.72348 0.00000 1.00000
  Pu2 Pu 0.27652 0.27652 0.00000 1.00000
  Pu3 Pu 0.00000 0.27652 0.27652 1.00000
  Pu4 Pu 0.00000 0.72348 0.72348 1.00000
  Pu5 Pu 0.72348 0.00000 0.72348 1.00000
  Pu6 Pu 0.27652 0.00000 0.27652 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.34923 0.65077 0.00000 1.00000
  Fe2 Fe 0.34923 0.34923 0.69846 1.00000
  Fe3 Fe 0.65077 0.65077 0.30154 1.00000
  Fe4 Fe 0.65077 0.34923 0.00000 1.00000
  Fe5 Fe 0.69846 0.34923 0.34923 1.00000
  Fe6 Fe 0.00000 0.34923 0.65077 1.00000
  Fe7 Fe 0.00000 0.65077 0.34923 1.00000
  Fe8 Fe 0.30154 0.65077 0.65077 1.00000
  Fe9 Fe 0.34923 0.00000 0.65077 1.00000
  Fe10 Fe 0.65077 0.30154 0.65077 1.00000
  Fe11 Fe 0.34923 0.69846 0.34923 1.00000
  Fe12 Fe 0.65077 0.00000 0.34923 1.00000

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