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LiCu2PO4

Alexandria ALEX

Alex-ID: agm005244267 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiCu2PO4
Alex-ID
agm005244267
Elements
4
Sites
32
Space group
P1 (#1)
Crystal system
triclinic
Volume
362.17
ų
Cell a
5.5722
Å
Cell b
6.2108
Å
Cell c
10.5057
Å
α angle
92.83
°
β angle
88.08
°
γ angle
93.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2PO4
Li
4.00 · 12.5%
Cu
8.00 · 25.0%
P
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-1.8517
eV/atom
Corrected total energy
-201.1596
eV
Raw total energy
-189.9230
eV

Electronic Structure

Indirect band gap
1.0056
eV
Direct band gap
1.2168
eV
DOS at Fermi level
-0.0557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1504_spg1

Decomposition

Li2CuP2O7 CuO Cu

Computed at

2024-10-06 02:47:14

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: agm005244267).

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 agm005244267
data_agm005244267
_cell_length_a     5.57222
_cell_length_b     6.21078
_cell_length_c     10.50574
_cell_angle_alpha  92.82530
_cell_angle_beta   88.07644
_cell_angle_gamma  93.81209
_cell_volume       362.16826
_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 0.87036 0.00937 0.75785 1.00000
  Li2 Li 0.65931 0.24557 0.51252 1.00000
  Li3 Li 0.69018 0.25768 0.01002 1.00000
  Li4 Li 0.31368 0.21995 0.25172 1.00000
  Cu1 Cu 0.74443 0.95720 0.22186 1.00000
  Cu2 Cu 0.34781 0.35724 0.72644 1.00000
  Cu3 Cu 0.26462 0.52319 0.96424 1.00000
  Cu4 Cu 0.22903 0.50717 0.48812 1.00000
  Cu5 Cu 0.40322 0.79382 0.69506 1.00000
  Cu6 Cu 0.35359 0.72003 0.19479 1.00000
  Cu7 Cu 0.60952 0.75182 0.46989 1.00000
  Cu8 Cu 0.64340 0.76241 0.99707 1.00000
  P1 P 0.17310 0.01572 0.00215 1.00000
  P2 P 0.14160 0.00267 0.50135 1.00000
  P3 P 0.83253 0.45950 0.26682 1.00000
  P4 P 0.82253 0.50304 0.76661 1.00000
  O1 O 0.16882 0.99315 0.64880 1.00000
  O2 O 0.87300 0.01082 0.47140 1.00000
  O3 O 0.15757 0.97067 0.14740 1.00000
  O4 O 0.91781 0.02925 0.94900 1.00000
  O5 O 0.29559 0.20313 0.45050 1.00000
  O6 O 0.33374 0.22714 0.98152 1.00000
  O7 O 0.68192 0.25440 0.21107 1.00000
  O8 O 0.67610 0.29157 0.71463 1.00000
  O9 O 0.83728 0.50282 0.91380 1.00000
  O10 O 0.07229 0.49694 0.69864 1.00000
  O11 O 0.79760 0.48309 0.41393 1.00000
  O12 O 0.09933 0.45321 0.22579 1.00000
  O13 O 0.71790 0.71528 0.72760 1.00000
  O14 O 0.71459 0.65013 0.20489 1.00000
  O15 O 0.25317 0.80270 0.43075 1.00000
  O16 O 0.30438 0.82932 0.92639 1.00000
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