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PuGaRu

Alexandria ALEX

Alex-ID: agm070595296 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuGaRu
Alex-ID
agm070595296
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.85
ų
Cell a
4.3208
Å
Cell b
4.3208
Å
Cell c
6.5658
Å
α angle
78.78
°
β angle
101.22
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGaRu
Pu
2.00 · 33.3%
Ga
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-55.2481
eV
Raw total energy
-55.2481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.0171
Total magnetisation
9.7424
μB

Additional Information

Prototype ID

ABC_155_spg2

Decomposition

PuGaRu

Computed at

2025-04-16 14:44:27

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: agm070595296).

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 agm070595296
data_agm070595296
_cell_length_a     4.32077
_cell_length_b     4.32077
_cell_length_c     6.56582
_cell_angle_alpha  78.78020
_cell_angle_beta   101.21980
_cell_angle_gamma  90.09579
_cell_volume       117.85334
_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 0.90480 0.09520 0.70109 1.00000
  Pu2 Pu 0.09520 0.90480 0.29891 1.00000
  Ga1 Ga 0.57223 0.42777 0.23844 1.00000
  Ga2 Ga 0.42777 0.57223 0.76155 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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