Navigation

HEAS Data Platform · Materials Science Database

Pu6Tc2Pd

Alexandria ALEX

Alex-ID: agm003505437 · Space group: P-31m (#162)

Basic Information

Formula
Pu6Tc2Pd
Alex-ID
agm003505437
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
149.54
ų
Cell a
2.9363
Å
Cell b
7.6684
Å
Cell c
7.6684
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Tc2Pd
Pu
6.00 · 66.7%
Tc
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2851
eV/atom
Formation energy
0.1934
eV/atom
Corrected total energy
-110.1757
eV
Raw total energy
-110.1757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.7147
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Pu Tc PuPd

Computed at

2022-03-11 00:53:05.407044

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: agm003505437).

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 agm003505437
data_agm003505437
_cell_length_a     2.93630
_cell_length_b     7.66844
_cell_length_c     7.66844
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.53553
_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 0.08631 0.65666 0.65666 1.00000
  Pu2 Pu 0.08631 1.00000 0.34334 1.00000
  Pu3 Pu 0.08631 0.34334 0.00000 1.00000
  Pu4 Pu 0.91369 0.34334 0.34334 1.00000
  Pu5 Pu 0.91369 0.00000 0.65666 1.00000
  Pu6 Pu 0.91369 0.65666 1.00000 1.00000
  Tc1 Tc 0.49998 0.66667 0.33333 1.00000
  Tc2 Tc 0.50002 0.33333 0.66667 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
Get direct link