Navigation

HEAS Data Platform · Materials Science Database

Pu4TcPb12

Alexandria ALEX

Alex-ID: agm099642016 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu4TcPb12
Alex-ID
agm099642016
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
489.76
ų
Cell a
9.7217
Å
Cell b
9.7217
Å
Cell c
5.1820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4TcPb12
Pu
4.00 · 23.5%
Tc
1.00 · 5.9%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-111.7337
eV
Raw total energy
-111.7337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.1914
Total magnetisation
23.4427
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

PuPb3 Tc

Computed at

2025-04-21 12:22:10

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: agm099642016).

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 agm099642016
data_agm099642016
_cell_length_a     9.72170
_cell_length_b     9.72170
_cell_length_c     5.18200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.75782
_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 0.24895 0.24895 0.00000 1.00000
  Pu2 Pu 0.75105 0.24895 0.00000 1.00000
  Pu3 Pu 0.24895 0.75105 0.00000 1.00000
  Pu4 Pu 0.75105 0.75105 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.21661 0.50000 1.00000
  Pb2 Pb 0.00000 0.24381 0.50000 1.00000
  Pb3 Pb 0.50000 0.78339 0.50000 1.00000
  Pb4 Pb 0.00000 0.75619 0.50000 1.00000
  Pb5 Pb 0.21661 0.50000 0.50000 1.00000
  Pb6 Pb 0.78339 0.50000 0.50000 1.00000
  Pb7 Pb 0.24381 0.00000 0.50000 1.00000
  Pb8 Pb 0.75619 0.00000 0.50000 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.00000 0.50000 0.00000 1.00000
  Pb11 Pb 0.50000 0.00000 0.00000 1.00000
  Pb12 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link