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LiCuPO4

Alexandria ALEX

Alex-ID: agm005229739 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
LiCuPO4
Alex-ID
agm005229739
Elements
4
Sites
14
Space group
Pc (#7)
Crystal system
monoclinic
Volume
168.19
ų
Cell a
5.4213
Å
Cell b
5.0645
Å
Cell c
7.8903
Å
α angle
50.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuPO4
Li
2.00 · 14.3%
Cu
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-2.1503
eV/atom
Corrected total energy
-92.7369
eV
Raw total energy
-87.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0896
eV
DOS at Fermi level
4.6995
Total magnetisation
2.0125
μB

Additional Information

Prototype ID

ABCD4_398_spg7

Decomposition

Li2CuP2O7 CuO

Computed at

2023-05-06 16:15:40.547958

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: agm005229739).

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 agm005229739
data_agm005229739
_cell_length_a     5.42126
_cell_length_b     5.06453
_cell_length_c     7.89025
_cell_angle_alpha  50.93024
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.19138
_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 0.33509 0.75645 0.24553 1.00000
  Li2 Li 0.66491 0.75645 0.74553 1.00000
  Cu1 Cu 0.18226 0.01072 0.50171 1.00000
  Cu2 Cu 0.81774 0.01072 0.00171 1.00000
  P1 P 0.85101 0.49785 0.50001 1.00000
  P2 P 0.14899 0.49785 0.00001 1.00000
  O1 O 0.69036 0.76977 0.29629 1.00000
  O2 O 0.88505 0.63090 0.97949 1.00000
  O3 O 0.13972 0.17288 0.01983 1.00000
  O4 O 0.27988 0.40965 0.20624 1.00000
  O5 O 0.11495 0.63090 0.47949 1.00000
  O6 O 0.30964 0.76977 0.79629 1.00000
  O7 O 0.86028 0.17288 0.51983 1.00000
  O8 O 0.72012 0.40965 0.70624 1.00000
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