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Ce3(PuIn4)2

Alexandria ALEX

Alex-ID: agm010247441 · Space group: P-1 (#2)

Basic Information

Formula
Ce3(PuIn4)2
Alex-ID
agm010247441
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.17
ų
Cell a
6.2992
Å
Cell b
7.8830
Å
Cell c
8.4588
Å
α angle
60.67
°
β angle
70.73
°
γ angle
76.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PuIn4)2
Ce
3.00 · 23.1%
Pu
2.00 · 15.4%
In
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-71.1979
eV
Raw total energy
-71.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
26.8825
Total magnetisation
14.5597
μB

Additional Information

Prototype ID

A2B3C8_584_spg2

Decomposition

Ce6PuIn2 CeIn3 Pu

Computed at

2024-03-06 11:04:20.982971

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: agm010247441).

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 agm010247441
data_agm010247441
_cell_length_a     6.29922
_cell_length_b     7.88302
_cell_length_c     8.45882
_cell_angle_alpha  60.66769
_cell_angle_beta   70.72729
_cell_angle_gamma  76.22026
_cell_volume       344.16842
_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 0.00000 1.00000
  Ce2 Ce 0.28762 0.98268 0.86986 1.00000
  Ce3 Ce 0.71238 0.01732 0.13014 1.00000
  Pu1 Pu 0.11450 0.25096 0.55985 1.00000
  Pu2 Pu 0.88550 0.74904 0.44015 1.00000
  In1 In 0.15399 0.13774 0.21369 1.00000
  In2 In 0.84601 0.86226 0.78631 1.00000
  In3 In 0.65609 0.19397 0.41842 1.00000
  In4 In 0.34391 0.80603 0.58158 1.00000
  In5 In 0.57266 0.35724 0.69320 1.00000
  In6 In 0.05020 0.43145 0.83959 1.00000
  In7 In 0.94980 0.56855 0.16041 1.00000
  In8 In 0.42734 0.64276 0.30680 1.00000
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