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Pu3Ti2Rh7

Alexandria ALEX

Alex-ID: agm101534239 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Ti2Rh7
Alex-ID
agm101534239
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.65
ų
Cell a
8.8362
Å
Cell b
8.8362
Å
Cell c
8.8362
Å
α angle
36.14
°
β angle
36.14
°
γ angle
36.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ti2Rh7
Pu
3.00 · 25.0%
Ti
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.5260
eV/atom
Corrected total energy
-116.5578
eV
Raw total energy
-116.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5698
Total magnetisation
15.6699
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Ti3Rh5 Pu2TiRh3 PuRh2

Computed at

2025-05-17 16:22:58

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: agm101534239).

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 agm101534239
data_agm101534239
_cell_length_a     8.83615
_cell_length_b     8.83615
_cell_length_c     8.83615
_cell_angle_alpha  36.13719
_cell_angle_beta   36.13719
_cell_angle_gamma  36.13719
_cell_volume       214.65037
_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 0.00000 0.00000 1.00000
  Pu2 Pu 0.86108 0.86108 0.86108 1.00000
  Pu3 Pu 0.13892 0.13892 0.13892 1.00000
  Ti1 Ti 0.66401 0.66401 0.66401 1.00000
  Ti2 Ti 0.33599 0.33599 0.33599 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.41690 0.41690 0.92384 1.00000
  Rh3 Rh 0.92384 0.41690 0.41690 1.00000
  Rh4 Rh 0.41690 0.92384 0.41690 1.00000
  Rh5 Rh 0.58310 0.58310 0.07616 1.00000
  Rh6 Rh 0.58310 0.07616 0.58310 1.00000
  Rh7 Rh 0.07616 0.58310 0.58310 1.00000
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