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Ce3PuPt4

Alexandria ALEX

Alex-ID: agm006010458 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3PuPt4
Alex-ID
agm006010458
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.91
ų
Cell a
5.8256
Å
Cell b
5.8256
Å
Cell c
7.1397
Å
α angle
114.08
°
β angle
114.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PuPt4
Pt
4.00 · 50.0%
Ce
3.00 · 37.5%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.9522
eV/atom
Corrected total energy
-64.1034
eV
Raw total energy
-64.1034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
23.3077
Total magnetisation
6.5683
μB

Additional Information

Prototype ID

AB3C4_401_spg121

Decomposition

Ce2PuPt3 CePt

Computed at

2023-09-20 16:23:30.899875

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: agm006010458).

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 agm006010458
data_agm006010458
_cell_length_a     5.82557
_cell_length_b     5.82557
_cell_length_c     7.13965
_cell_angle_alpha  114.07672
_cell_angle_beta   114.07673
_cell_angle_gamma  90.00186
_cell_volume       197.90542
_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
  Pt1 Pt 1.00000 0.50000 1.00000 1.00000
  Pt2 Pt 0.50000 1.00000 1.00000 1.00000
  Pt3 Pt 0.24943 0.24943 0.49887 1.00000
  Pt4 Pt 0.75057 0.75057 0.50114 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Ce3 Ce 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 1.00000 1.00000 0.99999 1.00000
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