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Pu5ThAs6

Alexandria ALEX

Alex-ID: agm034354575 · Space group: C2/m (#12)

Basic Information

Formula
Pu5ThAs6
Alex-ID
agm034354575
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.30
ų
Cell a
9.3095
Å
Cell b
9.3095
Å
Cell c
8.3118
Å
α angle
77.14
°
β angle
102.86
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5ThAs6
Pu
5.00 · 41.7%
Th
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-1.0706
eV/atom
Corrected total energy
-119.8268
eV
Raw total energy
-119.8268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
55.9079
Total magnetisation
5.1384
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pu4ThAs5 PuAs

Computed at

2025-03-25 05:04:36

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: agm034354575).

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 agm034354575
data_agm034354575
_cell_length_a     9.30954
_cell_length_b     9.30954
_cell_length_c     8.31175
_cell_angle_alpha  77.14265
_cell_angle_beta   102.85735
_cell_angle_gamma  154.10359
_cell_volume       306.30252
_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
  Pu2 Pu 0.83362 0.16638 0.16868 1.00000
  Pu3 Pu 0.16638 0.83362 0.83132 1.00000
  Pu4 Pu 0.83227 0.16773 0.66660 1.00000
  Pu5 Pu 0.16773 0.83227 0.33340 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33101 0.66899 0.91784 1.00000
  As2 As 0.66619 0.33381 0.58081 1.00000
  As3 As 0.66899 0.33101 0.08216 1.00000
  As4 As 0.00112 0.99888 0.25670 1.00000
  As5 As 0.99888 0.00112 0.74330 1.00000
  As6 As 0.33381 0.66619 0.41919 1.00000
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