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Pu5(ThMn)2

Alexandria ALEX

Alex-ID: agm009852851 · Space group: P-1 (#2)

Basic Information

Formula
Pu5(ThMn)2
Alex-ID
agm009852851
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.63
ų
Cell a
4.5615
Å
Cell b
6.8319
Å
Cell c
6.5719
Å
α angle
105.19
°
β angle
90.83
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(ThMn)2
Pu
5.00 · 55.6%
Th
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
0.1882
eV/atom
Corrected total energy
-103.1495
eV
Raw total energy
-103.1495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.9991
Total magnetisation
2.9532
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

Pu(ThMn)2 Pu

Computed at

2024-03-21 17:06:29.426505

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: agm009852851).

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 agm009852851
data_agm009852851
_cell_length_a     4.56152
_cell_length_b     6.83193
_cell_length_c     6.57186
_cell_angle_alpha  105.19050
_cell_angle_beta   90.82855
_cell_angle_gamma  89.46711
_cell_volume       197.62551
_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 0.59079 0.92820 0.20621 1.00000
  Pu2 Pu 0.40921 0.07180 0.79379 1.00000
  Pu3 Pu 0.80358 0.36427 0.05937 1.00000
  Pu4 Pu 0.19642 0.63573 0.94063 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.98635 0.74008 0.46786 1.00000
  Th2 Th 0.01365 0.25992 0.53214 1.00000
  Mn1 Mn 0.55931 0.57046 0.72601 1.00000
  Mn2 Mn 0.44069 0.42954 0.27399 1.00000
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