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Pu3Zr4ScP8

Alexandria ALEX

Alex-ID: agm048554615 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Zr4ScP8
Alex-ID
agm048554615
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.02
ų
Cell a
7.6837
Å
Cell b
7.6837
Å
Cell c
7.6837
Å
α angle
59.62
°
β angle
59.62
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Zr4ScP8
Pu
3.00 · 18.8%
Zr
4.00 · 25.0%
Sc
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.3451
eV/atom
Corrected total energy
-148.3212
eV
Raw total energy
-148.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
33.3580
Total magnetisation
15.5077
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

ZrSc3P4 PuZr2P3 PuZrP2

Computed at

2025-02-22 01:31:38

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: agm048554615).

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 agm048554615
data_agm048554615
_cell_length_a     7.68369
_cell_length_b     7.68369
_cell_length_c     7.68369
_cell_angle_alpha  59.62255
_cell_angle_beta   59.62255
_cell_angle_gamma  59.62255
_cell_volume       318.01952
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.74990 0.24297 0.74990 1.00000
  P2 P 0.24297 0.74990 0.74990 1.00000
  P3 P 0.75372 0.75372 0.75372 1.00000
  P4 P 0.74990 0.74990 0.24297 1.00000
  P5 P 0.25010 0.25010 0.75703 1.00000
  P6 P 0.24628 0.24628 0.24628 1.00000
  P7 P 0.75703 0.25010 0.25010 1.00000
  P8 P 0.25010 0.75703 0.25010 1.00000
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