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PuRu2

Alexandria ALEX

Alex-ID: agm005541948 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
PuRu2
Alex-ID
agm005541948
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
423.75
ų
Cell a
5.3063
Å
Cell b
5.3063
Å
Cell c
17.3777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuRu2
Pu
8.00 · 33.3%
Ru
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-266.0520
eV
Raw total energy
-266.0520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
64.7149
Total magnetisation
32.6401
μB

Additional Information

Prototype ID

AB2_55_spg194

Decomposition

PuRu2

Computed at

2023-05-28 14:06:42.940471

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: agm005541948).

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 agm005541948
data_agm005541948
_cell_length_a     5.30629
_cell_length_b     5.30629
_cell_length_c     17.37769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       423.74528
_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 0.00000 0.00000 0.09010 1.00000
  Pu2 Pu 1.00000 1.00000 0.90990 1.00000
  Pu3 Pu 0.00000 0.00000 0.59010 1.00000
  Pu4 Pu 1.00000 1.00000 0.40990 1.00000
  Pu5 Pu 0.66667 0.33333 0.84396 1.00000
  Pu6 Pu 0.33333 0.66667 0.15604 1.00000
  Pu7 Pu 0.33333 0.66667 0.34396 1.00000
  Pu8 Pu 0.66667 0.33333 0.65604 1.00000
  Ru1 Ru 0.66667 0.33333 0.12678 1.00000
  Ru2 Ru 0.33333 0.66667 0.87322 1.00000
  Ru3 Ru 0.33333 0.66667 0.62678 1.00000
  Ru4 Ru 0.66667 0.33333 0.37322 1.00000
  Ru5 Ru 0.00000 0.50000 0.00000 1.00000
  Ru6 Ru 0.50000 0.50000 0.00000 1.00000
  Ru7 Ru 0.50000 0.00000 0.00000 1.00000
  Ru8 Ru 0.00000 0.50000 0.50000 1.00000
  Ru9 Ru 0.50000 0.50000 0.50000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
  Ru11 Ru 0.32475 0.16238 0.25000 1.00000
  Ru12 Ru 0.83762 0.16238 0.25000 1.00000
  Ru13 Ru 0.83762 0.67525 0.25000 1.00000
  Ru14 Ru 0.67525 0.83762 0.75000 1.00000
  Ru15 Ru 0.16238 0.83762 0.75000 1.00000
  Ru16 Ru 0.16238 0.32475 0.75000 1.00000
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