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Pu2Th(ZnAu)2

Alexandria ALEX

Alex-ID: agm004555693 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Th(ZnAu)2
Alex-ID
agm004555693
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.45
ų
Cell a
3.5626
Å
Cell b
4.6633
Å
Cell c
9.4930
Å
α angle
93.38
°
β angle
90.00
°
γ angle
112.46
°

Composition

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

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-46.4685
eV
Raw total energy
-46.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.8917
Total magnetisation
3.5654
μB

Additional Information

Prototype ID

AB2C2D2_149_spg12

Decomposition

Th3(ZnAu2)2 PuZn2 PuZnAu Pu

Computed at

2022-06-23 04:17:23.958822

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: agm004555693).

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 agm004555693
data_agm004555693
_cell_length_a     3.56259
_cell_length_b     4.66325
_cell_length_c     9.49298
_cell_angle_alpha  93.38043
_cell_angle_beta   90.00000
_cell_angle_gamma  112.45670
_cell_volume       145.45281
_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 0.16383 0.32765 0.46988 1.00000
  Pu2 Pu 0.83617 0.67235 0.53012 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.56374 0.12749 0.71251 1.00000
  Zn2 Zn 0.43626 0.87251 0.28749 1.00000
  Au1 Au 0.71984 0.43968 0.19372 1.00000
  Au2 Au 0.28016 0.56032 0.80628 1.00000
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