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Pu5ThPt5

Alexandria ALEX

Alex-ID: agm003672772 · Space group: C2/m (#12)

Basic Information

Formula
Pu5ThPt5
Alex-ID
agm003672772
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.30
ų
Cell a
5.7758
Å
Cell b
7.1085
Å
Cell c
8.1212
Å
α angle
106.11
°
β angle
90.00
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5ThPt5
Pu
5.00 · 45.5%
Th
1.00 · 9.1%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.6627
eV/atom
Corrected total energy
-116.8113
eV
Raw total energy
-116.8113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
51.9173
Total magnetisation
-27.4613
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

PuTh2Pt3 Pu4Pt3 PuPt

Computed at

2022-04-09 18:38:11.279505

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: agm003672772).

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 agm003672772
data_agm003672772
_cell_length_a     5.77584
_cell_length_b     7.10854
_cell_length_c     8.12116
_cell_angle_alpha  106.10809
_cell_angle_beta   90.00000
_cell_angle_gamma  113.97013
_cell_volume       290.29576
_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 0.66241 0.32483 0.33621 1.00000
  Pu2 Pu 0.67119 0.34238 0.83890 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.32881 0.65762 0.16110 1.00000
  Pu5 Pu 0.33759 0.67517 0.66379 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83427 0.66854 0.17537 1.00000
  Pt2 Pt 0.83361 0.66723 0.66223 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.16639 0.33277 0.33777 1.00000
  Pt5 Pt 0.16573 0.33146 0.82463 1.00000
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