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Ce2Pu3Pt4

Alexandria ALEX

Alex-ID: agm005678644 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2Pu3Pt4
Alex-ID
agm005678644
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
426.30
ų
Cell a
7.5313
Å
Cell b
7.7653
Å
Cell c
7.8002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu3Pt4
Ce
4.00 · 22.2%
Pu
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.8080
eV/atom
Corrected total energy
-172.9746
eV
Raw total energy
-172.9746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
65.8089
Total magnetisation
-7.9895
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Ce2PuPt3 Pu4Pt3 Pu

Computed at

2023-06-27 05:38:29.353420

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: agm005678644).

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 agm005678644
data_agm005678644
_cell_length_a     7.53131
_cell_length_b     7.76528
_cell_length_c     7.80017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.85070
_cell_volume       426.30115
_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 0.56665 0.19709 0.32319 1.00000
  Ce2 Ce 0.93335 0.80291 0.82319 1.00000
  Ce3 Ce 0.43335 0.80291 0.67681 1.00000
  Ce4 Ce 0.06665 0.19709 0.17681 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.73258 0.23927 0.83402 1.00000
  Pu4 Pu 0.76742 0.76073 0.33402 1.00000
  Pu5 Pu 0.26742 0.76073 0.16598 1.00000
  Pu6 Pu 0.23258 0.23927 0.66598 1.00000
  Pt1 Pt 0.83313 0.07964 0.53834 1.00000
  Pt2 Pt 0.66687 0.92036 0.03834 1.00000
  Pt3 Pt 0.16687 0.92036 0.46166 1.00000
  Pt4 Pt 0.33313 0.07964 0.96166 1.00000
  Pt5 Pt 0.86645 0.48865 0.13400 1.00000
  Pt6 Pt 0.63355 0.51135 0.63400 1.00000
  Pt7 Pt 0.13355 0.51135 0.86600 1.00000
  Pt8 Pt 0.36645 0.48865 0.36600 1.00000
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