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LiTbPuO4

Alexandria ALEX

Alex-ID: agm005059631 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiTbPuO4
Alex-ID
agm005059631
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.88
ų
Cell a
5.6902
Å
Cell b
5.6902
Å
Cell c
6.9855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTbPuO4
Li
2.00 · 14.3%
Tb
2.00 · 14.3%
Pu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2544
eV/atom
Formation energy
-3.1635
eV/atom
Corrected total energy
-125.7113
eV
Raw total energy
-120.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
8.8751
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

Li2PuO3 Tb2O3 PuO2

Computed at

2022-07-15 12:09:45.606798

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: agm005059631).

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 agm005059631
data_agm005059631
_cell_length_a     5.69021
_cell_length_b     5.69021
_cell_length_c     6.98555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.06528
_cell_volume       204.88065
_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
  Li1 Li 0.15561 0.84439 0.25000 1.00000
  Li2 Li 0.84439 0.15561 0.75000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.84009 0.15991 0.25000 1.00000
  Pu2 Pu 0.15991 0.84009 0.75000 1.00000
  O1 O 0.24834 0.25094 0.75000 1.00000
  O2 O 0.74906 0.75166 0.75000 1.00000
  O3 O 0.73750 0.26250 0.98951 1.00000
  O4 O 0.73750 0.26250 0.51049 1.00000
  O5 O 0.26250 0.73750 0.01049 1.00000
  O6 O 0.26250 0.73750 0.48951 1.00000
  O7 O 0.75166 0.74906 0.25000 1.00000
  O8 O 0.25094 0.24834 0.25000 1.00000
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