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PuGa4

Alexandria ALEX

Alex-ID: agm005237371 · Space group: Imma (#74)

Basic Information

Formula
PuGa4
Alex-ID
agm005237371
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
191.08
ų
Cell a
7.9275
Å
Cell b
7.9275
Å
Cell c
7.9275
Å
α angle
147.84
°
β angle
133.44
°
γ angle
57.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGa4
Pu
2.00 · 20.0%
Ga
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3117
eV/atom
Corrected total energy
-56.0325
eV
Raw total energy
-56.0325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.6196
Total magnetisation
-11.1164
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

PuGa4

Computed at

2023-04-21 06:23:15.948664

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: agm005237371).

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 agm005237371
data_agm005237371
_cell_length_a     7.92748
_cell_length_b     7.92748
_cell_length_c     7.92748
_cell_angle_alpha  147.83903
_cell_angle_beta   133.43580
_cell_angle_gamma  57.71728
_cell_volume       191.08121
_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 0.36171 0.61171 0.75000 1.00000
  Pu2 Pu 0.63829 0.38829 0.25000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.14317 0.39317 0.75000 1.00000
  Ga4 Ga 0.85683 0.60683 0.25000 1.00000
  Ga5 Ga 0.27317 0.80156 0.47162 1.00000
  Ga6 Ga 0.72683 0.19844 0.52838 1.00000
  Ga7 Ga 0.17006 0.19844 0.97162 1.00000
  Ga8 Ga 0.82994 0.80156 0.02838 1.00000
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