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Pu6TcPd3

Alexandria ALEX

Alex-ID: agm003579136 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
Pu6TcPd3
Alex-ID
agm003579136
Elements
3
Sites
20
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
368.32
ų
Cell a
5.6676
Å
Cell b
5.6676
Å
Cell c
13.2400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6TcPd3
Pu
12.00 · 60.0%
Tc
2.00 · 10.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.5614
eV/atom
Formation energy
0.3137
eV/atom
Corrected total energy
-217.5977
eV
Raw total energy
-217.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
43.0737
Total magnetisation
9.7878
μB

Additional Information

Prototype ID

AB3C6_444_spg182

Decomposition

Pu Tc PuPd

Computed at

2022-04-02 12:36:14.760470

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: agm003579136).

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 agm003579136
data_agm003579136
_cell_length_a     5.66765
_cell_length_b     5.66765
_cell_length_c     13.24004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       368.32005
_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 0.13588 0.77015 0.66470 1.00000
  Pu2 Pu 0.22985 0.36573 0.66470 1.00000
  Pu3 Pu 0.86412 0.22985 0.16470 1.00000
  Pu4 Pu 0.36573 0.22985 0.33530 1.00000
  Pu5 Pu 0.63427 0.86412 0.66470 1.00000
  Pu6 Pu 0.77015 0.63427 0.16470 1.00000
  Pu7 Pu 0.86412 0.63427 0.33530 1.00000
  Pu8 Pu 0.63427 0.77015 0.83530 1.00000
  Pu9 Pu 0.36573 0.13588 0.16470 1.00000
  Pu10 Pu 0.13588 0.36573 0.83530 1.00000
  Pu11 Pu 0.77015 0.13588 0.33530 1.00000
  Pu12 Pu 0.22985 0.86412 0.83530 1.00000
  Tc1 Tc 0.66667 0.33333 0.75000 1.00000
  Tc2 Tc 0.33333 0.66667 0.25000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66667 0.33333 0.95849 1.00000
  Pd4 Pd 0.33333 0.66667 0.45849 1.00000
  Pd5 Pd 0.33333 0.66667 0.04151 1.00000
  Pd6 Pd 0.66667 0.33333 0.54151 1.00000
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