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Li3Cu3(PO4)2

Alexandria ALEX

Alex-ID: agm005255274 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Li3Cu3(PO4)2
Alex-ID
agm005255274
Elements
4
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
177.39
ų
Cell a
6.1913
Å
Cell b
5.1015
Å
Cell c
5.6166
Å
α angle
89.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cu3(PO4)2
Li
3.00 · 18.8%
Cu
3.00 · 18.8%
P
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-2.0707
eV/atom
Corrected total energy
-101.8377
eV
Raw total energy
-96.2194
eV

Electronic Structure

Indirect band gap
0.9444
eV
Direct band gap
0.9522
eV
DOS at Fermi level
-0.0517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_0_spg1

Decomposition

Li2CuP2O7 CuO Li3PO4 Cu

Computed at

2023-05-07 04:25:48.901082

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: agm005255274).

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 agm005255274
data_agm005255274
_cell_length_a     6.19129
_cell_length_b     5.10148
_cell_length_c     5.61658
_cell_angle_alpha  89.58781
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.39371
_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 0.74605 0.50155 0.68194 1.00000
  Li2 Li 0.50000 0.00690 0.85001 1.00000
  Li3 Li 0.25395 0.50155 0.68194 1.00000
  Cu1 Cu 0.00000 0.43583 0.25785 1.00000
  Cu2 Cu 0.80120 0.96431 0.32774 1.00000
  Cu3 Cu 0.19880 0.96431 0.32774 1.00000
  P1 P 0.00000 0.00791 0.79581 1.00000
  P2 P 0.50000 0.51274 0.16801 1.00000
  O1 O 0.00000 0.89352 0.05267 1.00000
  O2 O 0.00000 0.30972 0.78999 1.00000
  O3 O 0.78635 0.89874 0.67964 1.00000
  O4 O 0.69742 0.41422 0.31911 1.00000
  O5 O 0.50000 0.81771 0.15759 1.00000
  O6 O 0.50000 0.40064 0.91119 1.00000
  O7 O 0.30258 0.41422 0.31911 1.00000
  O8 O 0.21365 0.89874 0.67964 1.00000
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