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Pu2SnB2Rh5

Alexandria ALEX

Alex-ID: agm005137201 · Space group: P4/mbm (#127)

Basic Information

Formula
Pu2SnB2Rh5
Alex-ID
agm005137201
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
306.97
ų
Cell a
3.2519
Å
Cell b
9.7158
Å
Cell c
9.7158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SnB2Rh5
Pu
4.00 · 20.0%
Sn
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.5566
eV/atom
Corrected total energy
-176.6886
eV
Raw total energy
-176.6886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.6579
Total magnetisation
19.6199
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pu2SnRh3 PuSnRh Sn4BRh6 PuB2Rh3

Computed at

2022-07-14 14:38:45.601133

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: agm005137201).

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 agm005137201
data_agm005137201
_cell_length_a     3.25194
_cell_length_b     9.71580
_cell_length_c     9.71580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.97222
_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 0.67619 0.17619 1.00000
  Pu2 Pu 0.00000 0.32381 0.82381 1.00000
  Pu3 Pu 0.00000 0.17619 0.32381 1.00000
  Pu4 Pu 0.00000 0.82381 0.67619 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12063 0.62063 1.00000
  B2 B 0.00000 0.87937 0.37937 1.00000
  B3 B 0.00000 0.62063 0.87937 1.00000
  B4 B 0.00000 0.37937 0.12063 1.00000
  Rh1 Rh 0.50000 0.22708 0.07036 1.00000
  Rh2 Rh 0.50000 0.77292 0.92964 1.00000
  Rh3 Rh 0.50000 0.07036 0.77292 1.00000
  Rh4 Rh 0.50000 0.72708 0.42964 1.00000
  Rh5 Rh 0.50000 0.92964 0.22708 1.00000
  Rh6 Rh 0.50000 0.27292 0.57036 1.00000
  Rh7 Rh 0.50000 0.57036 0.72708 1.00000
  Rh8 Rh 0.50000 0.42964 0.27292 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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