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Pu4SnRh8

Alexandria ALEX

Alex-ID: agm097347658 · Space group: Pm (#6)

Basic Information

Formula
Pu4SnRh8
Alex-ID
agm097347658
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
245.13
ų
Cell a
4.2651
Å
Cell b
8.2658
Å
Cell c
8.2328
Å
α angle
122.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4SnRh8
Pu
4.00 · 30.8%
Sn
1.00 · 7.7%
Rh
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.3997
eV/atom
Corrected total energy
-125.3382
eV
Raw total energy
-125.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
39.7429
Total magnetisation
-0.6105
μB

Additional Information

Prototype ID

AB4C8_1315_spg6

Decomposition

Pu2SnRh3 Pu2SnRh5 PuRh2

Computed at

2025-06-22 14:21:28

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: agm097347658).

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 agm097347658
data_agm097347658
_cell_length_a     4.26511
_cell_length_b     8.26584
_cell_length_c     8.23284
_cell_angle_alpha  122.37648
_cell_angle_beta   89.99750
_cell_angle_gamma  89.99514
_cell_volume       245.12701
_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 0.15374 0.10780 0.81949 1.00000
  Pu2 Pu 0.15369 0.95585 0.31163 1.00000
  Pu3 Pu 0.65385 0.54100 0.84791 1.00000
  Pu4 Pu 0.15385 0.52880 0.40755 1.00000
  Sn1 Sn 0.65358 0.00015 0.04525 1.00000
  Rh1 Rh 0.65399 0.29903 0.40450 1.00000
  Rh2 Rh 0.65387 0.08975 0.59224 1.00000
  Rh3 Rh 0.65388 0.78245 0.64622 1.00000
  Rh4 Rh 0.15397 0.53853 0.05025 1.00000
  Rh5 Rh 0.65398 0.33436 0.07730 1.00000
  Rh6 Rh 0.15394 0.33912 0.63606 1.00000
  Rh7 Rh 0.65390 0.72003 0.29814 1.00000
  Rh8 Rh 0.15377 0.76312 0.86346 1.00000
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