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PuInRh

Alexandria ALEX

Alex-ID: agm033295859 · Space group: Pnma (#62)

Basic Information

Formula
PuInRh
Alex-ID
agm033295859
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
259.97
ų
Cell a
4.0284
Å
Cell b
7.2541
Å
Cell c
8.8962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuInRh
Pu
4.00 · 33.3%
In
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4583
eV/atom
Corrected total energy
-103.3118
eV
Raw total energy
-103.3118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.0209
Total magnetisation
20.9532
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

PuInRh

Computed at

2024-09-25 03:37:56.451864

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: agm033295859).

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 agm033295859
data_agm033295859
_cell_length_a     4.02839
_cell_length_b     7.25407
_cell_length_c     8.89621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.96723
_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 0.25000 0.02942 0.17731 1.00000
  Pu2 Pu 0.25000 0.52942 0.32269 1.00000
  Pu3 Pu 0.75000 0.97058 0.82269 1.00000
  Pu4 Pu 0.75000 0.47058 0.67731 1.00000
  In1 In 0.25000 0.14390 0.55371 1.00000
  In2 In 0.25000 0.64390 0.94629 1.00000
  In3 In 0.75000 0.85610 0.44629 1.00000
  In4 In 0.75000 0.35610 0.05371 1.00000
  Rh1 Rh 0.25000 0.75603 0.65035 1.00000
  Rh2 Rh 0.75000 0.74397 0.15035 1.00000
  Rh3 Rh 0.75000 0.24397 0.34965 1.00000
  Rh4 Rh 0.25000 0.25603 0.84965 1.00000
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