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Pu(Th2Au)4

Alexandria ALEX

Alex-ID: agm098002992 · Space group: Pm (#6)

Basic Information

Formula
Pu(Th2Au)4
Alex-ID
agm098002992
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
376.68
ų
Cell a
5.2997
Å
Cell b
8.9644
Å
Cell c
9.3307
Å
α angle
58.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Th2Au)4
Pu
1.00 · 7.7%
Th
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.2137
eV/atom
Corrected total energy
-89.5980
eV
Raw total energy
-89.5980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.6833
Total magnetisation
5.9150
μB

Additional Information

Prototype ID

AB4C8_1802_spg8

Decomposition

Th2Au Pu

Computed at

2025-06-02 12:38:54

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: agm098002992).

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 agm098002992
data_agm098002992
_cell_length_a     5.29967
_cell_length_b     8.96438
_cell_length_c     9.33070
_cell_angle_alpha  58.18423
_cell_angle_beta   89.99929
_cell_angle_gamma  89.99604
_cell_volume       376.68048
_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 0.30771 0.00576 0.02788 1.00000
  Th1 Th 0.30766 0.13257 0.27556 1.00000
  Th2 Th 0.30764 0.60612 0.24078 1.00000
  Th3 Th 0.30769 0.68196 0.58965 1.00000
  Th4 Th 0.30768 0.17781 0.62873 1.00000
  Th5 Th 0.80764 0.88192 0.22083 1.00000
  Th6 Th 0.80763 0.33571 0.34799 1.00000
  Th7 Th 0.80769 0.34869 0.93382 1.00000
  Th8 Th 0.80764 0.74865 0.89881 1.00000
  Au1 Au 0.80770 0.11827 0.79744 1.00000
  Au2 Au 0.30772 0.51311 0.96787 1.00000
  Au3 Au 0.80782 0.51496 0.54872 1.00000
  Au4 Au 0.80777 0.93448 0.52191 1.00000
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