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Pu3In7Rh4

Alexandria ALEX

Alex-ID: agm005705495 · Space group: C2/m (#12)

Basic Information

Formula
Pu3In7Rh4
Alex-ID
agm005705495
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.75
ų
Cell a
4.2392
Å
Cell b
8.4655
Å
Cell c
9.6328
Å
α angle
69.45
°
β angle
77.30
°
γ angle
75.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3In7Rh4
Pu
3.00 · 21.4%
In
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.3206
eV/atom
Corrected total energy
-96.2768
eV
Raw total energy
-96.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
37.3861
Total magnetisation
15.7232
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

PuIn2Rh In5Rh4 PuInRh

Computed at

2023-06-29 21:39:08.988745

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: agm005705495).

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 agm005705495
data_agm005705495
_cell_length_a     4.23922
_cell_length_b     8.46546
_cell_length_c     9.63282
_cell_angle_alpha  69.44641
_cell_angle_beta   77.29819
_cell_angle_gamma  75.24614
_cell_volume       309.74806
_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 0.30605 0.17851 0.20952 1.00000
  Pu2 Pu 0.69395 0.82149 0.79048 1.00000
  Pu3 Pu 1.00000 0.50000 0.50000 1.00000
  In1 In 0.32091 0.83974 0.51844 1.00000
  In2 In 0.49026 0.23917 0.77959 1.00000
  In3 In 0.83274 0.39617 0.93736 1.00000
  In4 In 0.67908 0.16026 0.48156 1.00000
  In5 In 0.16726 0.60383 0.06264 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.50974 0.76083 0.22041 1.00000
  Rh1 Rh 0.67394 0.42698 0.22948 1.00000
  Rh2 Rh 0.32606 0.57302 0.77052 1.00000
  Rh3 Rh 0.88025 0.92184 0.31566 1.00000
  Rh4 Rh 0.11975 0.07816 0.68434 1.00000
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