Navigation

HEAS Data Platform · Materials Science Database

Pu5ThP6

Alexandria ALEX

Alex-ID: agm006129155 · Space group: C2/m (#12)

Basic Information

Formula
Pu5ThP6
Alex-ID
agm006129155
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.21
ų
Cell a
6.9898
Å
Cell b
6.9898
Å
Cell c
6.9305
Å
α angle
99.68
°
β angle
99.68
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5ThP6
P
6.00 · 50.0%
Th
1.00 · 8.3%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-1.1952
eV/atom
Corrected total energy
-125.8839
eV
Raw total energy
-125.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
46.3262
Total magnetisation
4.9860
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Pu2ThP3 PuP

Computed at

2023-09-03 19:44:49.351848

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: agm006129155).

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 agm006129155
data_agm006129155
_cell_length_a     6.98984
_cell_length_b     6.98984
_cell_length_c     6.93055
_cell_angle_alpha  99.68117
_cell_angle_beta   99.68118
_cell_angle_gamma  119.98541
_cell_volume       276.21146
_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
  P1 P 0.42488 0.08526 0.25524 1.00000
  P2 P 0.91474 0.57512 0.74476 1.00000
  P3 P 0.25524 0.25524 0.74595 1.00000
  P4 P 0.74476 0.74476 0.25405 1.00000
  P5 P 0.08526 0.42488 0.25524 1.00000
  P6 P 0.57512 0.91474 0.74476 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.83483 0.16517 0.50000 1.00000
  Pu2 Pu 0.66695 0.33305 1.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.33305 0.66695 0.00000 1.00000
  Pu5 Pu 0.16517 0.83483 0.50000 1.00000
Get direct link