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LiPr6(CuO6)2

Alexandria ALEX

Alex-ID: agm020593554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiPr6(CuO6)2
Alex-ID
agm020593554
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.16
ų
Cell a
8.8740
Å
Cell b
8.8740
Å
Cell c
6.8292
Å
α angle
68.14
°
β angle
68.14
°
γ angle
37.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr6(CuO6)2
Li
1.00 · 4.8%
Pr
6.00 · 28.6%
Cu
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-3.0203
eV/atom
Corrected total energy
-161.8631
eV
Raw total energy
-153.4356
eV

Electronic Structure

Indirect band gap
0.0153
eV
Direct band gap
0.2047
eV
DOS at Fermi level
2.6431
Total magnetisation
0.8414
μB

Additional Information

Prototype ID

AB2C6D12_19_spg12

Decomposition

Pr(CuO2)2 Li3CuO3 Pr2CuO4 Pr2O3

Computed at

2024-11-10 08:22:17.776477

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: agm020593554).

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 agm020593554
data_agm020593554
_cell_length_a     8.87403
_cell_length_b     8.87403
_cell_length_c     6.82924
_cell_angle_alpha  68.14261
_cell_angle_beta   68.14261
_cell_angle_gamma  37.22196
_cell_volume       299.15981
_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
  Pr1 Pr 0.21654 0.21654 0.36676 1.00000
  Pr2 Pr 0.11665 0.11665 0.96837 1.00000
  Pr3 Pr 0.54942 0.54942 0.69866 1.00000
  Pr4 Pr 0.45058 0.45058 0.30134 1.00000
  Pr5 Pr 0.78346 0.78346 0.63324 1.00000
  Pr6 Pr 0.88335 0.88335 0.03163 1.00000
  Cu1 Cu 0.33255 0.33255 0.83466 1.00000
  Cu2 Cu 0.66745 0.66745 0.16534 1.00000
  O1 O 0.58410 0.08345 0.33315 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.75064 0.24936 0.00000 1.00000
  O4 O 0.65083 0.17255 0.67650 1.00000
  O5 O 0.91655 0.41590 0.66685 1.00000
  O6 O 0.82745 0.34917 0.32350 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  O8 O 0.17255 0.65083 0.67650 1.00000
  O9 O 0.08345 0.58410 0.33315 1.00000
  O10 O 0.24936 0.75064 0.00000 1.00000
  O11 O 0.41590 0.91655 0.66685 1.00000
  O12 O 0.34917 0.82745 0.32350 1.00000
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