Navigation

HEAS Data Platform · Materials Science Database

Pu2TcGe6Rh

Alexandria ALEX

Alex-ID: agm004965543 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2TcGe6Rh
Alex-ID
agm004965543
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
407.65
ų
Cell a
6.0670
Å
Cell b
6.0670
Å
Cell c
13.2591
Å
α angle
76.77
°
β angle
76.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TcGe6Rh
Pu
4.00 · 20.0%
Tc
2.00 · 10.0%
Ge
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.2586
eV/atom
Corrected total energy
-153.3434
eV
Raw total energy
-153.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.2846
Total magnetisation
20.7641
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Pu2Ge5Rh3 Pu2Tc3Ge4 TcGe2 PuGe3

Computed at

2023-01-11 18:27:25.099479

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: agm004965543).

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 agm004965543
data_agm004965543
_cell_length_a     6.06700
_cell_length_b     6.06700
_cell_length_c     13.25915
_cell_angle_alpha  76.77442
_cell_angle_beta   76.77442
_cell_angle_gamma  60.00000
_cell_volume       407.64759
_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 0.87479 0.87479 0.37562 1.00000
  Pu2 Pu 0.12521 0.12521 0.62438 1.00000
  Pu3 Pu 0.72219 0.72219 0.83343 1.00000
  Pu4 Pu 0.27781 0.27781 0.16657 1.00000
  Tc1 Tc 0.57575 0.57575 0.27274 1.00000
  Tc2 Tc 0.42425 0.42425 0.72726 1.00000
  Ge1 Ge 0.92734 0.34243 0.38780 1.00000
  Ge2 Ge 0.34243 0.92734 0.38780 1.00000
  Ge3 Ge 0.34243 0.34243 0.38780 1.00000
  Ge4 Ge 0.07266 0.65757 0.61220 1.00000
  Ge5 Ge 0.65757 0.07266 0.61220 1.00000
  Ge6 Ge 0.65757 0.65757 0.61220 1.00000
  Ge7 Ge 0.76513 0.19568 0.84351 1.00000
  Ge8 Ge 0.19568 0.76513 0.84351 1.00000
  Ge9 Ge 0.19568 0.19568 0.84351 1.00000
  Ge10 Ge 0.23487 0.80432 0.15649 1.00000
  Ge11 Ge 0.80432 0.23487 0.15649 1.00000
  Ge12 Ge 0.80432 0.80432 0.15649 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link