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LiPa(CuO3)2

Alexandria ALEX

Alex-ID: agm004973159 · Space group: C2/c (#15)

Basic Information

Formula
LiPa(CuO3)2
Alex-ID
agm004973159
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.38
ų
Cell a
5.5251
Å
Cell b
6.6667
Å
Cell c
6.6667
Å
α angle
78.07
°
β angle
96.89
°
γ angle
96.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPa(CuO3)2
Li
2.00 · 10.0%
Pa
2.00 · 10.0%
Cu
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-2.1360
eV/atom
Corrected total energy
-141.6827
eV
Raw total energy
-133.2552
eV

Electronic Structure

Indirect band gap
0.6633
eV
Direct band gap
0.7191
eV
DOS at Fermi level
-0.7909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1583_spg15

Decomposition

LiCu2O3 Cu5O6 LiO8 LiPa3O8

Computed at

2022-07-26 19:18:14.258293

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: agm004973159).

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 agm004973159
data_agm004973159
_cell_length_a     5.52512
_cell_length_b     6.66670
_cell_length_c     6.66670
_cell_angle_alpha  78.06581
_cell_angle_beta   96.88565
_cell_angle_gamma  96.88565
_cell_volume       237.37708
_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 0.25000 0.93426 0.06574 1.00000
  Li2 Li 0.75000 0.06574 0.93426 1.00000
  Pa1 Pa 0.25000 0.33902 0.66098 1.00000
  Pa2 Pa 0.75000 0.66098 0.33902 1.00000
  Cu1 Cu 0.29232 0.90006 0.58957 1.00000
  Cu2 Cu 0.20768 0.41043 0.09994 1.00000
  Cu3 Cu 0.70768 0.09994 0.41043 1.00000
  Cu4 Cu 0.79232 0.58957 0.90006 1.00000
  O1 O 0.11543 0.00390 0.75588 1.00000
  O2 O 0.38457 0.24412 0.99610 1.00000
  O3 O 0.88457 0.99610 0.24412 1.00000
  O4 O 0.61543 0.75588 0.00390 1.00000
  O5 O 0.47024 0.88704 0.37002 1.00000
  O6 O 0.02976 0.62998 0.11296 1.00000
  O7 O 0.52976 0.11296 0.62998 1.00000
  O8 O 0.97024 0.37002 0.88704 1.00000
  O9 O 0.08394 0.67128 0.55848 1.00000
  O10 O 0.41606 0.44152 0.32872 1.00000
  O11 O 0.91606 0.32872 0.44152 1.00000
  O12 O 0.58394 0.55848 0.67128 1.00000
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