Navigation

HEAS Data Platform · Materials Science Database

PuGaFe

Alexandria ALEX

Alex-ID: agm005641448 · Space group: Immm (#71)

Basic Information

Formula
PuGaFe
Alex-ID
agm005641448
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.54
ų
Cell a
4.0671
Å
Cell b
5.2357
Å
Cell c
6.0019
Å
α angle
115.86
°
β angle
109.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGaFe
Pu
2.00 · 33.3%
Ga
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.1548
eV/atom
Corrected total energy
-52.5765
eV
Raw total energy
-52.5765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
12.8218
Total magnetisation
7.6799
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

PuGaFe

Computed at

2023-06-17 08:03:40.731282

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: agm005641448).

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 agm005641448
data_agm005641448
_cell_length_a     4.06711
_cell_length_b     5.23568
_cell_length_c     6.00188
_cell_angle_alpha  115.85977
_cell_angle_beta   109.80498
_cell_angle_gamma  90.00000
_cell_volume       106.54325
_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 0.30187 0.30187 0.60374 1.00000
  Pu2 Pu 0.69813 0.69813 0.39626 1.00000
  Ga1 Ga 0.00000 0.24272 0.00000 1.00000
  Ga2 Ga 1.00000 0.75728 1.00000 1.00000
  Fe1 Fe 0.61581 0.11581 0.23162 1.00000
  Fe2 Fe 0.38419 0.88419 0.76838 1.00000
Get direct link