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Ce(PuPt4)3

Alexandria ALEX

Alex-ID: agm044019173 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce(PuPt4)3
Alex-ID
agm044019173
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.64
ų
Cell a
4.1573
Å
Cell b
4.1573
Å
Cell c
16.7008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PuPt4)3
Ce
1.00 · 6.3%
Pu
3.00 · 18.8%
Pt
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.7275
eV/atom
Corrected total energy
-133.6259
eV
Raw total energy
-133.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
54.4470
Total magnetisation
4.7009
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ce2PuPt9 PuPt3

Computed at

2025-01-22 10:26:06

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: agm044019173).

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 agm044019173
data_agm044019173
_cell_length_a     4.15732
_cell_length_b     4.15732
_cell_length_c     16.70076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.64439
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.25023 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.74977 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.24967 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.75033 1.00000
  Pt5 Pt 0.50000 0.00000 0.12424 1.00000
  Pt6 Pt 0.50000 0.00000 0.37518 1.00000
  Pt7 Pt 0.50000 0.00000 0.62482 1.00000
  Pt8 Pt 0.50000 0.00000 0.87576 1.00000
  Pt9 Pt 0.00000 0.50000 0.12424 1.00000
  Pt10 Pt 0.00000 0.50000 0.37518 1.00000
  Pt11 Pt 0.00000 0.50000 0.62482 1.00000
  Pt12 Pt 0.00000 0.50000 0.87576 1.00000
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