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Pr4Pu3ScSe8

Alexandria ALEX

Alex-ID: agm004723027 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4Pu3ScSe8
Alex-ID
agm004723027
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
410.82
ų
Cell a
8.3049
Å
Cell b
8.3842
Å
Cell c
8.3049
Å
α angle
119.69
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Pu3ScSe8
Pr
4.00 · 25.0%
Pu
3.00 · 18.8%
Sc
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.6938
eV/atom
Corrected total energy
-123.4893
eV
Raw total energy
-123.4893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7147
Total magnetisation
17.2881
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr2PuSe3 Pr2Pu3Se5 ScSe

Computed at

2022-07-14 08:35:05.693493

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: agm004723027).

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 agm004723027
data_agm004723027
_cell_length_a     8.30490
_cell_length_b     8.38423
_cell_length_c     8.30491
_cell_angle_alpha  119.68763
_cell_angle_beta   119.99994
_cell_angle_gamma  90.00000
_cell_volume       410.82117
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.23998 0.73301 0.99303 1.00000
  Se2 Se 0.23998 0.73301 0.47995 1.00000
  Se3 Se 0.25365 0.26094 0.50730 1.00000
  Se4 Se 0.75306 0.73301 0.99303 1.00000
  Se5 Se 0.24694 0.26699 0.00697 1.00000
  Se6 Se 0.74635 0.73906 0.49270 1.00000
  Se7 Se 0.76002 0.26699 0.52005 1.00000
  Se8 Se 0.76002 0.26699 0.00697 1.00000
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