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Pu3CI3

Alexandria ALEX

Alex-ID: agm005959617 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu3CI3
Alex-ID
agm005959617
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
415.66
ų
Cell a
3.9440
Å
Cell b
8.8276
Å
Cell c
11.9500
Å
α angle
92.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3CI3
Pu
6.00 · 42.9%
C
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.6709
eV/atom
Corrected total energy
-123.1330
eV
Raw total energy
-123.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
50.1982
Total magnetisation
34.0023
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Pu4C2I5 Pu PuI2

Computed at

2023-08-05 00:38:17.959908

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: agm005959617).

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 agm005959617
data_agm005959617
_cell_length_a     3.94395
_cell_length_b     8.82759
_cell_length_c     11.94999
_cell_angle_alpha  92.45928
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.66261
_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
  Pu1 Pu 0.25000 0.28979 0.61264 1.00000
  Pu2 Pu 0.75000 0.71021 0.38736 1.00000
  Pu3 Pu 0.25000 0.91613 0.59912 1.00000
  Pu4 Pu 0.75000 0.08387 0.40088 1.00000
  Pu5 Pu 0.25000 0.89223 0.18152 1.00000
  Pu6 Pu 0.75000 0.10777 0.81848 1.00000
  C1 C 0.25000 0.89052 0.38558 1.00000
  C2 C 0.75000 0.10948 0.61442 1.00000
  I1 I 0.25000 0.39034 0.36302 1.00000
  I2 I 0.75000 0.60966 0.63698 1.00000
  I3 I 0.25000 0.84871 0.87980 1.00000
  I4 I 0.75000 0.15129 0.12020 1.00000
  I5 I 0.25000 0.37703 0.87266 1.00000
  I6 I 0.75000 0.62297 0.12734 1.00000
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