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PuGa2Fe3

Alexandria ALEX

Alex-ID: agm034942570 · Space group: Cmmm (#65)

Basic Information

Formula
PuGa2Fe3
Alex-ID
agm034942570
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
92.19
ų
Cell a
5.0329
Å
Cell b
5.0329
Å
Cell c
4.0476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGa2Fe3
Pu
1.00 · 16.7%
Ga
2.00 · 33.3%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-46.3177
eV
Raw total energy
-46.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.3758
Total magnetisation
10.5304
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

PuGa2Fe GaFe3 PuGaFe

Computed at

2024-09-13 13:58:48.856381

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: agm034942570).

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 agm034942570
data_agm034942570
_cell_length_a     5.03290
_cell_length_b     5.03290
_cell_length_c     4.04755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.94267
_cell_volume       92.19353
_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 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.15850 0.84150 0.00000 1.00000
  Fe2 Fe 0.84150 0.15850 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
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