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Pu2Th(ZnSi)2

Alexandria ALEX

Alex-ID: agm004547136 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Th(ZnSi)2
Alex-ID
agm004547136
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.28
ų
Cell a
4.0206
Å
Cell b
4.0206
Å
Cell c
9.5222
Å
α angle
77.81
°
β angle
77.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Th(ZnSi)2
Pu
2.00 · 28.6%
Th
1.00 · 14.3%
Zn
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.2454
eV/atom
Corrected total energy
-51.2065
eV
Raw total energy
-51.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
6.8291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pu5Si3 ThZnSi PuZn2 PuSi

Computed at

2022-06-23 01:51:56.389412

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: agm004547136).

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 agm004547136
data_agm004547136
_cell_length_a     4.02060
_cell_length_b     4.02060
_cell_length_c     9.52221
_cell_angle_alpha  77.81219
_cell_angle_beta   77.81219
_cell_angle_gamma  60.00000
_cell_volume       129.28438
_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 0.15114 0.15114 0.54658 1.00000
  Pu2 Pu 0.84886 0.84886 0.45342 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.59003 0.59003 0.22991 1.00000
  Zn2 Zn 0.40997 0.40997 0.77009 1.00000
  Si1 Si 0.74458 0.74458 0.76626 1.00000
  Si2 Si 0.25542 0.25542 0.23374 1.00000
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