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Pu3Si4Rh7

Alexandria ALEX

Alex-ID: agm005697034 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Si4Rh7
Alex-ID
agm005697034
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.50
ų
Cell a
3.9756
Å
Cell b
7.9014
Å
Cell c
8.1738
Å
α angle
71.18
°
β angle
75.92
°
γ angle
75.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Si4Rh7
Pu
3.00 · 21.4%
Si
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.7863
eV/atom
Corrected total energy
-127.1567
eV
Raw total energy
-127.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
41.2627
Total magnetisation
3.8800
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

PuSiRh2 Pu(Si2Rh3)2 Pu(SiRh)2

Computed at

2023-06-29 18:40:11.161314

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: agm005697034).

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 agm005697034
data_agm005697034
_cell_length_a     3.97562
_cell_length_b     7.90141
_cell_length_c     8.17378
_cell_angle_alpha  71.17578
_cell_angle_beta   75.92491
_cell_angle_gamma  75.42915
_cell_volume       231.50483
_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 0.32847 0.17283 0.17023 1.00000
  Pu2 Pu 0.67153 0.82717 0.82977 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66415 0.44903 0.22267 1.00000
  Si2 Si 0.33585 0.55097 0.77733 1.00000
  Si3 Si 0.88701 0.88582 0.34015 1.00000
  Si4 Si 0.11298 0.11418 0.65985 1.00000
  Rh1 Rh 0.30349 0.84543 0.54758 1.00000
  Rh2 Rh 0.49592 0.23368 0.77448 1.00000
  Rh3 Rh 0.83467 0.40597 0.92468 1.00000
  Rh4 Rh 0.69651 0.15457 0.45242 1.00000
  Rh5 Rh 0.16533 0.59403 0.07532 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50408 0.76632 0.22552 1.00000
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