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Pu6TcRh5

Alexandria ALEX

Alex-ID: agm063211035 · Space group: Cmmm (#65)

Basic Information

Formula
Pu6TcRh5
Alex-ID
agm063211035
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
238.32
ų
Cell a
8.0480
Å
Cell b
8.0480
Å
Cell c
6.4511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6TcRh5
Pu
6.00 · 50.0%
Tc
1.00 · 8.3%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.2984
eV/atom
Corrected total energy
-136.6954
eV
Raw total energy
-136.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
44.7827
Total magnetisation
9.9402
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Pu4TcRh Tc PuRh

Computed at

2025-03-24 13:01:17

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: agm063211035).

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 agm063211035
data_agm063211035
_cell_length_a     8.04804
_cell_length_b     8.04804
_cell_length_c     6.45109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.22502
_cell_volume       238.31921
_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 0.66405 0.33595 0.75072 1.00000
  Pu2 Pu 0.66405 0.33595 0.24928 1.00000
  Pu3 Pu 0.00000 0.00000 0.25342 1.00000
  Pu4 Pu 0.00000 0.00000 0.74658 1.00000
  Pu5 Pu 0.33595 0.66405 0.75072 1.00000
  Pu6 Pu 0.33595 0.66405 0.24928 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.82569 0.17431 0.50000 1.00000
  Rh2 Rh 0.16676 0.83324 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.83324 0.16676 0.00000 1.00000
  Rh5 Rh 0.17431 0.82569 0.50000 1.00000
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