Navigation

HEAS Data Platform · Materials Science Database

Y(PuI3)2

Alexandria ALEX

Alex-ID: agm005756248 · Space group: C2/m (#12)

Basic Information

Formula
Y(PuI3)2
Alex-ID
agm005756248
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.91
ų
Cell a
4.2644
Å
Cell b
8.9119
Å
Cell c
10.8537
Å
α angle
110.74
°
β angle
90.00
°
γ angle
103.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(PuI3)2
Y
1.00 · 11.1%
Pu
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.1213
eV/atom
Corrected total energy
-54.5191
eV
Raw total energy
-54.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
22.7403
Total magnetisation
12.8552
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

PuI2 YI3 Pu

Computed at

2023-07-10 16:35:24.115861

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: agm005756248).

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 agm005756248
data_agm005756248
_cell_length_a     4.26444
_cell_length_b     8.91193
_cell_length_c     10.85370
_cell_angle_alpha  110.74437
_cell_angle_beta   90.00059
_cell_angle_gamma  103.84239
_cell_volume       372.90852
_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
  Y1 Y 1.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66985 0.33972 0.83896 1.00000
  Pu2 Pu 0.33012 0.66029 0.16104 1.00000
  I1 I 0.30889 0.61781 0.85989 1.00000
  I2 I 0.69109 0.38221 0.14011 1.00000
  I3 I 0.97410 0.94822 0.20386 1.00000
  I4 I 0.63536 0.27072 0.52811 1.00000
  I5 I 0.02589 0.05180 0.79614 1.00000
  I6 I 0.36464 0.72928 0.47189 1.00000
Get direct link