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PuAl4Si2Rh

Alexandria ALEX

Alex-ID: agm043667024 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuAl4Si2Rh
Alex-ID
agm043667024
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
140.38
ų
Cell a
4.1669
Å
Cell b
4.1669
Å
Cell c
8.0848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl4Si2Rh
Pu
1.00 · 12.5%
Al
4.00 · 50.0%
Si
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5382
eV/atom
Corrected total energy
-51.8174
eV
Raw total energy
-51.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1066
Total magnetisation
5.5773
μB

Additional Information

Prototype ID

ABC2D4_21_spg123

Decomposition

PuAl4Si2Rh

Computed at

2024-12-08 01:45:12

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: agm043667024).

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 agm043667024
data_agm043667024
_cell_length_a     4.16694
_cell_length_b     4.16694
_cell_length_c     8.08481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.37963
_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 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.82836 1.00000
  Al2 Al 0.50000 0.00000 0.82836 1.00000
  Al3 Al 0.00000 0.50000 0.17164 1.00000
  Al4 Al 0.50000 0.00000 0.17164 1.00000
  Si1 Si 0.50000 0.50000 0.64102 1.00000
  Si2 Si 0.50000 0.50000 0.35898 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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