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Ce4Pu3PaP8

Alexandria ALEX

Alex-ID: agm045644752 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce4Pu3PaP8
Alex-ID
agm045644752
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.28
ų
Cell a
8.0808
Å
Cell b
8.0808
Å
Cell c
8.0808
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pu3PaP8
Ce
4.00 · 25.0%
Pu
3.00 · 18.8%
Pa
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.3595
eV/atom
Corrected total energy
-141.2609
eV
Raw total energy
-141.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2904
Total magnetisation
18.2398
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce4Pu3PaP8

Computed at

2024-12-11 22:17:56

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: agm045644752).

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 agm045644752
data_agm045644752
_cell_length_a     8.08082
_cell_length_b     8.08082
_cell_length_c     8.08082
_cell_angle_alpha  60.01828
_cell_angle_beta   60.01828
_cell_angle_gamma  60.01828
_cell_volume       373.27663
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75004 0.24571 0.24571 1.00000
  P2 P 0.24571 0.75004 0.24571 1.00000
  P3 P 0.25255 0.25255 0.25255 1.00000
  P4 P 0.24571 0.24571 0.75004 1.00000
  P5 P 0.75429 0.75429 0.24996 1.00000
  P6 P 0.74745 0.74745 0.74745 1.00000
  P7 P 0.75429 0.24996 0.75429 1.00000
  P8 P 0.24996 0.75429 0.75429 1.00000
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