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PuCoP2Ru

Alexandria ALEX

Alex-ID: agm048420109 · Space group: I-4m2 (#119)

Basic Information

Formula
PuCoP2Ru
Alex-ID
agm048420109
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
74.59
ų
Cell a
3.8703
Å
Cell b
3.8703
Å
Cell c
5.6805
Å
α angle
70.10
°
β angle
109.90
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCoP2Ru
Pu
1.00 · 20.0%
Co
1.00 · 20.0%
P
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.8362
eV/atom
Corrected total energy
-45.7323
eV
Raw total energy
-45.7323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.5075
Total magnetisation
5.2677
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Pu2Co3P4Ru Pu(PRu)2

Computed at

2025-04-16 17:11:21

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: agm048420109).

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 agm048420109
data_agm048420109
_cell_length_a     3.87031
_cell_length_b     3.87031
_cell_length_c     5.68052
_cell_angle_alpha  70.10095
_cell_angle_beta   109.89905
_cell_angle_gamma  90.00548
_cell_volume       74.58517
_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 0.99963 0.99963 0.00000 1.00000
  Co1 Co 0.74967 0.74967 0.50000 1.00000
  P1 P 0.37705 0.62220 0.75494 1.00000
  P2 P 0.62220 0.37705 0.24506 1.00000
  Ru1 Ru 0.24961 0.24961 0.50000 1.00000
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