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PuTh2Rh5Au

Alexandria ALEX

Alex-ID: agm005176774 · Space group: I4/mcm (#140)

Basic Information

Formula
PuTh2Rh5Au
Alex-ID
agm005176774
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
386.23
ų
Cell a
8.4572
Å
Cell b
8.4572
Å
Cell c
8.0574
Å
α angle
121.66
°
β angle
121.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh2Rh5Au
Pu
2.00 · 11.1%
Th
4.00 · 22.2%
Rh
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4630
eV/atom
Formation energy
-0.2771
eV/atom
Corrected total energy
-143.4107
eV
Raw total energy
-143.4107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
33.7706
Total magnetisation
10.1925
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

Th3Rh5 Pu2Rh2Au ThRh2Au PuRh2

Computed at

2023-01-19 13:54:14.118223

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: agm005176774).

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 agm005176774
data_agm005176774
_cell_length_a     8.45723
_cell_length_b     8.45723
_cell_length_c     8.05744
_cell_angle_alpha  121.65537
_cell_angle_beta   121.65537
_cell_angle_gamma  90.00000
_cell_volume       386.23401
_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 0.25000 0.50000 1.00000
  Pu2 Pu 0.75000 0.75000 0.50000 1.00000
  Th1 Th 0.13722 0.36278 0.00000 1.00000
  Th2 Th 0.63722 0.13722 1.00000 1.00000
  Th3 Th 0.36278 0.86278 0.00000 1.00000
  Th4 Th 0.86278 0.63722 0.00000 1.00000
  Rh1 Rh 0.94223 0.44223 0.27467 1.00000
  Rh2 Rh 0.66757 0.16757 0.72533 1.00000
  Rh3 Rh 0.05777 0.55777 0.72533 1.00000
  Rh4 Rh 0.16757 0.05777 0.72533 1.00000
  Rh5 Rh 0.55777 0.66757 0.72533 1.00000
  Rh6 Rh 0.83243 0.94223 0.27467 1.00000
  Rh7 Rh 0.44223 0.33243 0.27467 1.00000
  Rh8 Rh 0.33243 0.83243 0.27467 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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