Navigation

HEAS Data Platform · Materials Science Database

Pu8TcRh4

Alexandria ALEX

Alex-ID: agm097690507 · Space group: P1 (#1)

Basic Information

Formula
Pu8TcRh4
Alex-ID
agm097690507
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.35
ų
Cell a
5.4445
Å
Cell b
7.6558
Å
Cell c
6.7272
Å
α angle
107.54
°
β angle
89.25
°
γ angle
90.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8TcRh4
Pu
8.00 · 61.5%
Tc
1.00 · 7.7%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.1706
eV/atom
Corrected total energy
-156.6450
eV
Raw total energy
-156.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
51.3369
Total magnetisation
8.4652
μB

Additional Information

Prototype ID

AB4C8_1667_spg1

Decomposition

Pu4TcRh Pu PuRh

Computed at

2025-06-20 03:09:50

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: agm097690507).

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 agm097690507
data_agm097690507
_cell_length_a     5.44453
_cell_length_b     7.65579
_cell_length_c     6.72718
_cell_angle_alpha  107.53719
_cell_angle_beta   89.25222
_cell_angle_gamma  90.40284
_cell_volume       267.34678
_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 0.25385 0.11740 0.73725 1.00000
  Pu2 Pu 0.26836 0.61880 0.74337 1.00000
  Pu3 Pu 0.26792 0.79256 0.37327 1.00000
  Pu4 Pu 0.27042 0.30702 0.39795 1.00000
  Pu5 Pu 0.77149 0.88594 0.69721 1.00000
  Pu6 Pu 0.76245 0.36760 0.77972 1.00000
  Pu7 Pu 0.75928 0.26677 0.10885 1.00000
  Pu8 Pu 0.76595 0.66681 0.09335 1.00000
  Tc1 Tc 0.53237 0.94317 0.03585 1.00000
  Rh1 Rh 0.05999 0.96696 0.08576 1.00000
  Rh2 Rh 0.25748 0.44980 0.05686 1.00000
  Rh3 Rh 0.77617 0.54081 0.45865 1.00000
  Rh4 Rh 0.75426 0.07639 0.43193 1.00000
Get direct link