Navigation

HEAS Data Platform · Materials Science Database

LiPu2CuO8

Alexandria ALEX

Alex-ID: agm004887412 · Space group: Cmmm (#65)

Basic Information

Formula
LiPu2CuO8
Alex-ID
agm004887412
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
148.02
ų
Cell a
4.6269
Å
Cell b
4.6273
Å
Cell c
6.9150
Å
α angle
89.99
°
β angle
89.99
°
γ angle
91.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2CuO8
Li
1.00 · 8.3%
Pu
2.00 · 16.7%
Cu
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-2.4824
eV/atom
Corrected total energy
-104.1920
eV
Raw total energy
-98.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
6.2286
Total magnetisation
2.9021
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

LiPuO4 PuO3 CuO

Computed at

2023-01-01 22:26:26.274832

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: agm004887412).

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 agm004887412
data_agm004887412
_cell_length_a     4.62691
_cell_length_b     4.62729
_cell_length_c     6.91501
_cell_angle_alpha  89.98895
_cell_angle_beta   89.98627
_cell_angle_gamma  91.07218
_cell_volume       148.02458
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.49999 0.49998 0.74840 1.00000
  Pu2 Pu 0.50001 0.50002 0.25160 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21662 0.78341 0.24858 1.00000
  O2 O 0.70200 0.70195 0.00007 1.00000
  O3 O 0.78340 0.21659 0.24856 1.00000
  O4 O 0.78338 0.21659 0.75142 1.00000
  O5 O 0.29800 0.29805 0.99993 1.00000
  O6 O 0.21660 0.78341 0.75144 1.00000
  O7 O 0.69146 0.69140 0.50011 1.00000
  O8 O 0.30854 0.30860 0.49989 1.00000
Get direct link