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PuMnSi2Rh

Alexandria ALEX

Alex-ID: agm040797522 · Space group: I-4m2 (#119)

Basic Information

Formula
PuMnSi2Rh
Alex-ID
agm040797522
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
81.87
ų
Cell a
3.9705
Å
Cell b
3.9705
Å
Cell c
5.9024
Å
α angle
70.36
°
β angle
109.64
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnSi2Rh
Pu
1.00 · 20.0%
Mn
1.00 · 20.0%
Si
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.6580
eV/atom
Corrected total energy
-44.9888
eV
Raw total energy
-44.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7098
Total magnetisation
7.9410
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Pu(MnSi)2 Pu(SiRh)2

Computed at

2025-04-15 21:58:53

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: agm040797522).

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 agm040797522
data_agm040797522
_cell_length_a     3.97047
_cell_length_b     3.97047
_cell_length_c     5.90245
_cell_angle_alpha  70.36107
_cell_angle_beta   109.63893
_cell_angle_gamma  89.99389
_cell_volume       81.86605
_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 0.99939 0.99939 0.00000 1.00000
  Mn1 Mn 0.74945 0.74945 0.50000 1.00000
  Si1 Si 0.38280 0.61606 0.76680 1.00000
  Si2 Si 0.61606 0.38280 0.23320 1.00000
  Rh1 Rh 0.24938 0.24938 0.50000 1.00000
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