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Pu3GaRu3

Alexandria ALEX

Alex-ID: agm045657430 · Space group: Cmcm (#63)

Basic Information

Formula
Pu3GaRu3
Alex-ID
agm045657430
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
277.15
ų
Cell a
5.5156
Å
Cell b
5.5156
Å
Cell c
12.9036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3GaRu3
Pu
6.00 · 42.9%
Ga
2.00 · 14.3%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.2397
eV/atom
Corrected total energy
-151.0610
eV
Raw total energy
-151.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
36.3347
Total magnetisation
28.8810
μB

Additional Information

Prototype ID

AB3C3_680_spg15

Decomposition

PuGaRu PuRu

Computed at

2024-11-14 19:22:52.550048

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: agm045657430).

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 agm045657430
data_agm045657430
_cell_length_a     5.51556
_cell_length_b     5.51556
_cell_length_c     12.90363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.08750
_cell_volume       277.14852
_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 0.30743 0.69257 0.89402 1.00000
  Pu2 Pu 0.69257 0.30743 0.10598 1.00000
  Pu3 Pu 0.30743 0.69257 0.60598 1.00000
  Pu4 Pu 0.69257 0.30743 0.39402 1.00000
  Pu5 Pu 0.03247 0.96753 0.75000 1.00000
  Pu6 Pu 0.96753 0.03247 0.25000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.59229 0.40771 0.90918 1.00000
  Ru2 Ru 0.40771 0.59229 0.09082 1.00000
  Ru3 Ru 0.59229 0.40771 0.59082 1.00000
  Ru4 Ru 0.40771 0.59229 0.40918 1.00000
  Ru5 Ru 0.77555 0.22445 0.75000 1.00000
  Ru6 Ru 0.22445 0.77555 0.25000 1.00000
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