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Pu7Zn2Tc3

Alexandria ALEX

Alex-ID: agm101201769 · Space group: P1 (#1)

Basic Information

Formula
Pu7Zn2Tc3
Alex-ID
agm101201769
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.83
ų
Cell a
5.3632
Å
Cell b
5.3973
Å
Cell c
9.9477
Å
α angle
73.67
°
β angle
73.55
°
γ angle
62.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Zn2Tc3
Pu
7.00 · 58.3%
Zn
2.00 · 16.7%
Tc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.0859
eV/atom
Corrected total energy
-132.9466
eV
Raw total energy
-132.9466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
35.1384
Total magnetisation
16.2343
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Pu2Zn3Tc Pu Tc

Computed at

2025-05-19 03:58:13

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: agm101201769).

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 agm101201769
data_agm101201769
_cell_length_a     5.36323
_cell_length_b     5.39733
_cell_length_c     9.94772
_cell_angle_alpha  73.66885
_cell_angle_beta   73.54810
_cell_angle_gamma  62.85750
_cell_volume       241.82632
_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 0.34256 0.69344 0.47313 1.00000
  Pu2 Pu 0.37502 0.75275 0.81717 1.00000
  Pu3 Pu 0.74691 0.11874 0.68481 1.00000
  Pu4 Pu 0.05842 0.30176 0.75646 1.00000
  Pu5 Pu 0.23648 0.61109 0.18388 1.00000
  Pu6 Pu 0.85952 0.26970 0.31717 1.00000
  Pu7 Pu 0.71319 0.93068 0.24537 1.00000
  Zn1 Zn 0.31484 0.16826 0.01225 1.00000
  Zn2 Zn 0.81301 0.68211 0.99456 1.00000
  Tc1 Tc 0.80090 0.19683 0.99897 1.00000
  Tc2 Tc 0.36020 0.13105 0.49274 1.00000
  Tc3 Tc 0.87894 0.64360 0.52348 1.00000
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