Navigation

HEAS Data Platform · Materials Science Database

Pu4Zr3ScP8

Alexandria ALEX

Alex-ID: agm059228257 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4Zr3ScP8
Alex-ID
agm059228257
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
326.08
ų
Cell a
7.7218
Å
Cell b
7.7218
Å
Cell c
7.7218
Å
α angle
60.07
°
β angle
60.07
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Zr3ScP8
Pu
4.00 · 25.0%
Zr
3.00 · 18.8%
Sc
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3201
eV/atom
Corrected total energy
-153.7047
eV
Raw total energy
-153.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.1819
Total magnetisation
20.6156
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Pu4Zr3ScP8

Computed at

2024-11-02 20:43:52.167529

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: agm059228257).

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 agm059228257
data_agm059228257
_cell_length_a     7.72178
_cell_length_b     7.72178
_cell_length_c     7.72178
_cell_angle_alpha  60.06999
_cell_angle_beta   60.06999
_cell_angle_gamma  60.06999
_cell_volume       326.08089
_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 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75380 0.25439 0.75380 1.00000
  P2 P 0.75380 0.75380 0.25439 1.00000
  P3 P 0.74626 0.74626 0.74626 1.00000
  P4 P 0.25439 0.75380 0.75380 1.00000
  P5 P 0.74561 0.24620 0.24620 1.00000
  P6 P 0.25374 0.25374 0.25374 1.00000
  P7 P 0.24620 0.24620 0.74561 1.00000
  P8 P 0.24620 0.74561 0.24620 1.00000
Get direct link