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LiCuPO4

Alexandria ALEX

Alex-ID: agm005234750 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
LiCuPO4
Alex-ID
agm005234750
Elements
4
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
186.21
ų
Cell a
5.2824
Å
Cell b
5.2824
Å
Cell c
7.9899
Å
α angle
80.68
°
β angle
80.68
°
γ angle
118.33
°

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
0.0401
eV/atom
Formation energy
-2.1838
eV/atom
Corrected total energy
-93.2065
eV
Raw total energy
-87.5882
eV

Electronic Structure

Indirect band gap
0.4077
eV
Direct band gap
0.5286
eV
DOS at Fermi level
0.2833
Total magnetisation
2.0084
μB

Additional Information

Prototype ID

ABCD4_985_spg9

Decomposition

Li2CuP2O7 CuO

Computed at

2023-05-06 16:58:40.071459

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: agm005234750).

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 agm005234750
data_agm005234750
_cell_length_a     5.28244
_cell_length_b     5.28244
_cell_length_c     7.98988
_cell_angle_alpha  80.68288
_cell_angle_beta   80.68288
_cell_angle_gamma  118.32775
_cell_volume       186.20613
_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 0.99306 0.79749 0.03045 1.00000
  Li2 Li 0.79749 0.99306 0.53045 1.00000
  Cu1 Cu 0.29580 0.41541 0.67374 1.00000
  Cu2 Cu 0.41541 0.29580 0.17374 1.00000
  P1 P 0.33246 0.67725 0.30310 1.00000
  P2 P 0.67725 0.33246 0.80310 1.00000
  O1 O 0.11096 0.33277 0.33751 1.00000
  O2 O 0.40311 0.75596 0.47526 1.00000
  O3 O 0.20642 0.86287 0.22079 1.00000
  O4 O 0.60970 0.72221 0.16776 1.00000
  O5 O 0.33277 0.11096 0.83751 1.00000
  O6 O 0.75596 0.40311 0.97526 1.00000
  O7 O 0.86287 0.20642 0.72079 1.00000
  O8 O 0.72221 0.60970 0.66776 1.00000
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