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Tb(PuI3)2

Alexandria ALEX

Alex-ID: agm005758318 · Space group: C2/m (#12)

Basic Information

Formula
Tb(PuI3)2
Alex-ID
agm005758318
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.69
ų
Cell a
4.2569
Å
Cell b
8.9792
Å
Cell c
10.8905
Å
α angle
111.07
°
β angle
90.00
°
γ angle
103.71
°

Composition

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

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.1172
eV/atom
Corrected total energy
-52.6522
eV
Raw total energy
-52.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
22.9561
Total magnetisation
12.8126
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

PuI2 Pu TbI3

Computed at

2023-07-07 12:37:34.116823

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: agm005758318).

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 agm005758318
data_agm005758318
_cell_length_a     4.25691
_cell_length_b     8.97917
_cell_length_c     10.89046
_cell_angle_alpha  111.07292
_cell_angle_beta   90.00058
_cell_angle_gamma  103.71195
_cell_volume       375.69023
_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
  Tb1 Tb 1.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.67001 0.34004 0.83984 1.00000
  Pu2 Pu 0.32996 0.65998 0.16016 1.00000
  I1 I 0.30796 0.61594 0.85958 1.00000
  I2 I 0.69202 0.38408 0.14042 1.00000
  I3 I 0.97349 0.94700 0.20383 1.00000
  I4 I 0.63499 0.26999 0.52904 1.00000
  I5 I 0.02650 0.05302 0.79617 1.00000
  I6 I 0.36501 0.73001 0.47096 1.00000
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