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PuTh3Ag2

Alexandria ALEX

Alex-ID: agm019313640 · Space group: Cmmm (#65)

Basic Information

Formula
PuTh3Ag2
Alex-ID
agm019313640
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.11
ų
Cell a
8.7325
Å
Cell b
8.7325
Å
Cell c
3.4993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh3Ag2
Pu
1.00 · 16.7%
Th
3.00 · 50.0%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-42.3227
eV
Raw total energy
-42.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.9600
Total magnetisation
5.6185
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

ThAg2 Pu Th

Computed at

2025-04-13 11:49:05

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: agm019313640).

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 agm019313640
data_agm019313640
_cell_length_a     8.73247
_cell_length_b     8.73247
_cell_length_c     3.49932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12879
_cell_volume       160.11155
_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 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.66835 0.33165 0.00000 1.00000
  Th3 Th 0.33165 0.66835 0.00000 1.00000
  Ag1 Ag 0.16242 0.83758 0.50000 1.00000
  Ag2 Ag 0.83758 0.16242 0.50000 1.00000
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