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Ce6PuIr4

Alexandria ALEX

Alex-ID: agm003662293 · Space group: I-42m (#121)

Basic Information

Formula
Ce6PuIr4
Alex-ID
agm003662293
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
288.43
ų
Cell a
7.3817
Å
Cell b
7.3817
Å
Cell c
7.3817
Å
α angle
91.68
°
β angle
119.03
°
γ angle
119.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuIr4
Ce
6.00 · 54.5%
Pu
1.00 · 9.1%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.4277
eV/atom
Corrected total energy
-90.0840
eV
Raw total energy
-90.0840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
29.9808
Total magnetisation
8.5954
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ce5Ir3 Pu CeIr

Computed at

2022-04-08 12:16:18.644971

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: agm003662293).

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 agm003662293
data_agm003662293
_cell_length_a     7.38171
_cell_length_b     7.38171
_cell_length_c     7.38171
_cell_angle_alpha  91.68100
_cell_angle_beta   119.03427
_cell_angle_gamma  119.03427
_cell_volume       288.43482
_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 1.00000 0.85015 0.56181 1.00000
  Ce2 Ce 1.00000 0.56181 0.85015 1.00000
  Ce3 Ce 0.71165 0.14985 0.14985 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.28835 0.43819 0.43819 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 1.00000 0.21758 0.65052 1.00000
  Ir2 Ir 0.56705 0.34948 0.34948 1.00000
  Ir3 Ir 1.00000 0.65052 0.21758 1.00000
  Ir4 Ir 0.43295 0.78242 0.78242 1.00000
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