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HEAS Data Platform · Materials Science Database

LiPuAuO5

Alexandria ALEX

Alex-ID: agm005065622 · Space group: C2/c (#15)

Basic Information

Formula
LiPuAuO5
Alex-ID
agm005065622
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.50
ų
Cell a
5.7112
Å
Cell b
5.7112
Å
Cell c
8.5928
Å
α angle
111.91
°
β angle
111.91
°
γ angle
91.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPuAuO5
Li
2.00 · 12.5%
Pu
2.00 · 12.5%
Au
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-1.9890
eV/atom
Corrected total energy
-120.4523
eV
Raw total energy
-113.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
7.0781
Total magnetisation
2.2760
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

LiPuO4 Au2O3 Au

Computed at

2022-07-12 21:44:24.896091

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: agm005065622).

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 agm005065622
data_agm005065622
_cell_length_a     5.71123
_cell_length_b     5.71123
_cell_length_c     8.59281
_cell_angle_alpha  111.91444
_cell_angle_beta   111.91444
_cell_angle_gamma  91.74282
_cell_volume       236.50370
_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 0.33454 0.66546 0.25000 1.00000
  Li2 Li 0.66546 0.33454 0.75000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.73273 0.26727 0.25000 1.00000
  Au2 Au 0.26727 0.73273 0.75000 1.00000
  O1 O 0.01426 0.98574 0.25000 1.00000
  O2 O 0.98574 0.01426 0.75000 1.00000
  O3 O 0.75878 0.25353 0.01083 1.00000
  O4 O 0.24122 0.74647 0.98917 1.00000
  O5 O 0.74647 0.24122 0.48917 1.00000
  O6 O 0.25353 0.75878 0.51083 1.00000
  O7 O 0.71510 0.71482 0.35892 1.00000
  O8 O 0.28490 0.28518 0.64108 1.00000
  O9 O 0.28518 0.28490 0.14108 1.00000
  O10 O 0.71482 0.71510 0.85892 1.00000
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