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Pu5ThRh6

Alexandria ALEX

Alex-ID: agm006115024 · Space group: Immm (#71)

Basic Information

Formula
Pu5ThRh6
Alex-ID
agm006115024
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.64
ų
Cell a
4.8520
Å
Cell b
6.9379
Å
Cell c
8.4635
Å
α angle
114.18
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5ThRh6
Rh
6.00 · 50.0%
Th
1.00 · 8.3%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.4807
eV/atom
Corrected total energy
-128.9596
eV
Raw total energy
-128.9596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
42.3824
Total magnetisation
24.8016
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ThRh PuRh

Computed at

2023-09-05 16:26:39.665690

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: agm006115024).

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 agm006115024
data_agm006115024
_cell_length_a     4.85204
_cell_length_b     6.93791
_cell_length_c     8.46348
_cell_angle_alpha  114.18351
_cell_angle_beta   106.72117
_cell_angle_gamma  89.99523
_cell_volume       246.64039
_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
  Rh1 Rh 0.83276 0.58450 0.66477 1.00000
  Rh2 Rh 0.83275 0.08016 0.66473 1.00000
  Rh3 Rh 0.49997 0.75495 0.99989 1.00000
  Rh4 Rh 0.50003 0.24505 0.00011 1.00000
  Rh5 Rh 0.16725 0.91984 0.33527 1.00000
  Rh6 Rh 0.16724 0.41550 0.33523 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.67248 0.17268 0.34536 1.00000
  Pu2 Pu 0.33661 0.33635 0.67274 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.66339 0.66365 0.32726 1.00000
  Pu5 Pu 0.32752 0.82732 0.65464 1.00000
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