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Pu4GaRu4

Alexandria ALEX

Alex-ID: agm003596401 · Space group: I4/m (#87)

Basic Information

Formula
Pu4GaRu4
Alex-ID
agm003596401
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
153.67
ų
Cell a
4.8072
Å
Cell b
6.1436
Å
Cell c
6.1436
Å
α angle
81.20
°
β angle
66.97
°
γ angle
66.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4GaRu4
Pu
4.00 · 44.4%
Ga
1.00 · 11.1%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2987
eV/atom
Formation energy
0.0552
eV/atom
Corrected total energy
-96.9640
eV
Raw total energy
-96.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8654
Total magnetisation
3.2064
μB

Additional Information

Prototype ID

AB4C4_217_spg87

Decomposition

PuGaRu PuRu

Computed at

2022-04-04 19:55:06.115934

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: agm003596401).

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 agm003596401
data_agm003596401
_cell_length_a     4.80720
_cell_length_b     6.14363
_cell_length_c     6.14363
_cell_angle_alpha  81.19544
_cell_angle_beta   66.96867
_cell_angle_gamma  66.96867
_cell_volume       153.67129
_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 0.66625 0.69880 0.96870 1.00000
  Pu2 Pu 0.33375 0.30120 0.03130 1.00000
  Pu3 Pu 0.63495 0.03130 0.69880 1.00000
  Pu4 Pu 0.36505 0.96870 0.30120 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66206 0.29925 0.37662 1.00000
  Ru2 Ru 0.33794 0.70075 0.62338 1.00000
  Ru3 Ru 0.03869 0.62338 0.29925 1.00000
  Ru4 Ru 0.96131 0.37662 0.70075 1.00000
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