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PuZnAsS

Alexandria ALEX

Alex-ID: agm005203965 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PuZnAsS
Alex-ID
agm005203965
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.40
ų
Cell a
4.3249
Å
Cell b
4.3249
Å
Cell c
11.1722
Å
α angle
78.84
°
β angle
78.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnAsS
Pu
2.00 · 25.0%
Zn
2.00 · 25.0%
As
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-1.0750
eV/atom
Corrected total energy
-57.3741
eV
Raw total energy
-56.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.1515
Total magnetisation
9.9657
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

Pu3S4 Zn3As2 PuAsS Pu(ZnAs)3

Computed at

2022-07-10 19:08:43.054915

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: agm005203965).

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 agm005203965
data_agm005203965
_cell_length_a     4.32494
_cell_length_b     4.32494
_cell_length_c     11.17223
_cell_angle_alpha  78.83952
_cell_angle_beta   78.83952
_cell_angle_gamma  60.00000
_cell_volume       176.40194
_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 0.10830 0.10830 0.67510 1.00000
  Pu2 Pu 0.89170 0.89170 0.32490 1.00000
  Zn1 Zn 0.69580 0.69580 0.91260 1.00000
  Zn2 Zn 0.30420 0.30420 0.08740 1.00000
  As1 As 0.61590 0.61590 0.15231 1.00000
  As2 As 0.38410 0.38410 0.84769 1.00000
  S1 S 0.80299 0.80299 0.59104 1.00000
  S2 S 0.19701 0.19701 0.40896 1.00000
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