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Li(PuPt)3

Alexandria ALEX

Alex-ID: agm048005167 · Space group: Cmcm (#63)

Basic Information

Formula
Li(PuPt)3
Alex-ID
agm048005167
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.01
ų
Cell a
5.6171
Å
Cell b
5.6171
Å
Cell c
13.7511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PuPt)3
Li
2.00 · 14.3%
Pu
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.6592
eV/atom
Corrected total energy
-135.5765
eV
Raw total energy
-135.5765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
57.3021
Total magnetisation
33.8247
μB

Additional Information

Prototype ID

AB3C3_680_spg15

Decomposition

LiPuPt PuPt

Computed at

2025-03-12 01:53:51

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: agm048005167).

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 agm048005167
data_agm048005167
_cell_length_a     5.61706
_cell_length_b     5.61706
_cell_length_c     13.75110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.06969
_cell_volume       301.00839
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.79641 0.20359 0.89592 1.00000
  Pu2 Pu 0.20359 0.79641 0.10408 1.00000
  Pu3 Pu 0.79641 0.20359 0.60408 1.00000
  Pu4 Pu 0.20359 0.79641 0.39592 1.00000
  Pu5 Pu 0.52377 0.47623 0.75000 1.00000
  Pu6 Pu 0.47623 0.52377 0.25000 1.00000
  Pt1 Pt 0.08004 0.91996 0.91050 1.00000
  Pt2 Pt 0.91996 0.08004 0.08950 1.00000
  Pt3 Pt 0.08004 0.91996 0.58950 1.00000
  Pt4 Pt 0.91996 0.08004 0.41050 1.00000
  Pt5 Pt 0.24611 0.75389 0.75000 1.00000
  Pt6 Pt 0.75389 0.24611 0.25000 1.00000
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