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Ce3Pu5Hf

Alexandria ALEX

Alex-ID: agm072203752 · Space group: P1 (#1)

Basic Information

Formula
Ce3Pu5Hf
Alex-ID
agm072203752
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.20
ų
Cell a
6.0051
Å
Cell b
6.7513
Å
Cell c
6.5423
Å
α angle
97.32
°
β angle
118.09
°
γ angle
114.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu5Hf
Ce
3.00 · 33.3%
Pu
5.00 · 55.6%
Hf
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
0.0725
eV/atom
Corrected total energy
-98.7619
eV
Raw total energy
-98.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.1380
Total magnetisation
2.4184
μB

Additional Information

Prototype ID

AB3C5_1183_spg44

Decomposition

Ce6Pu Pu Hf

Computed at

2024-09-24 03:39:24.221303

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: agm072203752).

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 agm072203752
data_agm072203752
_cell_length_a     6.00512
_cell_length_b     6.75130
_cell_length_c     6.54232
_cell_angle_alpha  97.31591
_cell_angle_beta   118.09382
_cell_angle_gamma  114.41502
_cell_volume       195.19934
_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 0.49070 0.47710 0.01194 1.00000
  Ce2 Ce 0.96734 0.92606 0.51228 1.00000
  Ce3 Ce 0.91795 0.36243 0.41717 1.00000
  Pu1 Pu 0.40157 0.90122 0.93786 1.00000
  Pu2 Pu 0.51537 0.52769 0.61527 1.00000
  Pu3 Pu 0.48858 0.84711 0.49897 1.00000
  Pu4 Pu 0.15173 0.59448 0.05915 1.00000
  Pu5 Pu 0.69557 0.26763 0.68086 1.00000
  Hf1 Hf 0.05740 0.04818 0.08563 1.00000
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