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Pu3Th2Fe7

Alexandria ALEX

Alex-ID: agm025650165 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Th2Fe7
Alex-ID
agm025650165
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.29
ų
Cell a
5.9670
Å
Cell b
5.9670
Å
Cell c
8.3609
Å
α angle
62.80
°
β angle
117.20
°
γ angle
127.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Th2Fe7
Pu
3.00 · 25.0%
Th
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
0.0430
eV/atom
Corrected total energy
-116.5639
eV
Raw total energy
-116.5639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
21.1639
Total magnetisation
8.4008
μB

Additional Information

Prototype ID

A2B3C7_793_spg12

Decomposition

ThFe5 Pu(ThFe)3 PuFe2

Computed at

2025-05-16 04:40:46

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: agm025650165).

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 agm025650165
data_agm025650165
_cell_length_a     5.96701
_cell_length_b     5.96701
_cell_length_c     8.36088
_cell_angle_alpha  62.79756
_cell_angle_beta   117.20244
_cell_angle_gamma  127.87369
_cell_volume       202.28521
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.65988 0.34012 0.64932 1.00000
  Pu3 Pu 0.34012 0.65988 0.35068 1.00000
  Th1 Th 0.28873 0.71127 0.89942 1.00000
  Th2 Th 0.71127 0.28873 0.10058 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.22278 0.28230 0.73891 1.00000
  Fe3 Fe 0.71770 0.77722 0.73891 1.00000
  Fe4 Fe 0.23792 0.76208 0.52510 1.00000
  Fe5 Fe 0.77722 0.71770 0.26109 1.00000
  Fe6 Fe 0.76208 0.23792 0.47490 1.00000
  Fe7 Fe 0.28230 0.22278 0.26109 1.00000
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