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PuCoSi2Rh

Alexandria ALEX

Alex-ID: agm040761273 · Space group: I-4m2 (#119)

Basic Information

Formula
PuCoSi2Rh
Alex-ID
agm040761273
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
78.87
ų
Cell a
3.9573
Å
Cell b
3.9573
Å
Cell c
5.7628
Å
α angle
69.90
°
β angle
110.10
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCoSi2Rh
Pu
1.00 · 20.0%
Co
1.00 · 20.0%
Si
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.7508
eV/atom
Corrected total energy
-43.4073
eV
Raw total energy
-43.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.9418
Total magnetisation
5.3742
μB

Additional Information

Prototype ID

ABCD2_37_spg107

Decomposition

Pu(SiRh)2 Pu(CoSi)2

Computed at

2025-02-03 04:18:08

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: agm040761273).

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 agm040761273
data_agm040761273
_cell_length_a     3.95730
_cell_length_b     3.95730
_cell_length_c     5.76282
_cell_angle_alpha  69.89707
_cell_angle_beta   110.10293
_cell_angle_gamma  90.01822
_cell_volume       78.87203
_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 0.99987 0.99987 0.50000 1.00000
  Co1 Co 0.74976 0.74976 0.00000 1.00000
  Si1 Si 0.62360 0.37623 0.74708 1.00000
  Si2 Si 0.37623 0.62360 0.25292 1.00000
  Rh1 Rh 0.25012 0.25012 0.00000 1.00000
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