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Pu5TlRh6

Alexandria ALEX

Alex-ID: agm006138239 · Space group: Cmmm (#65)

Basic Information

Formula
Pu5TlRh6
Alex-ID
agm006138239
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
237.34
ų
Cell a
4.7654
Å
Cell b
6.9066
Å
Cell c
7.5947
Å
α angle
90.00
°
β angle
71.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5TlRh6
Tl
1.00 · 8.3%
Rh
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-122.1707
eV
Raw total energy
-122.1707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
50.8311
Total magnetisation
4.4496
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pu2TlRh2 PuRh2 PuRh

Computed at

2023-09-18 13:38:01.298890

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: agm006138239).

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 agm006138239
data_agm006138239
_cell_length_a     4.76539
_cell_length_b     6.90658
_cell_length_c     7.59467
_cell_angle_alpha  89.99998
_cell_angle_beta   71.71564
_cell_angle_gamma  89.99992
_cell_volume       237.33967
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.83174 0.75593 0.33652 1.00000
  Rh2 Rh 0.83174 0.24407 0.33652 1.00000
  Rh3 Rh 0.50000 0.25972 0.00000 1.00000
  Rh4 Rh 0.50000 0.74028 1.00000 1.00000
  Rh5 Rh 0.16826 0.75593 0.66348 1.00000
  Rh6 Rh 0.16826 0.24407 0.66348 1.00000
  Pu1 Pu 0.66796 0.50000 0.66409 1.00000
  Pu2 Pu 0.34062 0.00000 0.31877 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.65938 1.00000 0.68123 1.00000
  Pu5 Pu 0.33204 0.50000 0.33591 1.00000
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