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LiCu2PO4

Alexandria ALEX

Alex-ID: agm005281740 · Space group: Pmn2_1 (#31)

Basic Information

Formula
LiCu2PO4
Alex-ID
agm005281740
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
175.91
ų
Cell a
5.0940
Å
Cell b
5.7293
Å
Cell c
6.0275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2PO4
Li
2.00 · 12.5%
Cu
4.00 · 25.0%
P
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-1.8318
eV/atom
Corrected total energy
-100.2622
eV
Raw total energy
-94.6439
eV

Electronic Structure

Indirect band gap
0.6652
eV
Direct band gap
0.6652
eV
DOS at Fermi level
-0.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_354_spg31

Decomposition

Li2CuP2O7 CuO Cu

Computed at

2023-05-07 05:33:31.269341

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: agm005281740).

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 agm005281740
data_agm005281740
_cell_length_a     5.09401
_cell_length_b     5.72931
_cell_length_c     6.02754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.91457
_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 0.86955 0.36541 0.00000 1.00000
  Li2 Li 0.36955 0.63459 0.50000 1.00000
  Cu1 Cu 0.89790 0.87476 0.71730 1.00000
  Cu2 Cu 0.39790 0.12524 0.78270 1.00000
  Cu3 Cu 0.39790 0.12524 0.21730 1.00000
  Cu4 Cu 0.89790 0.87476 0.28270 1.00000
  P1 P 0.36333 0.66107 0.00000 1.00000
  P2 P 0.86333 0.33893 0.50000 1.00000
  O1 O 0.05858 0.66394 0.00000 1.00000
  O2 O 0.47535 0.40747 0.00000 1.00000
  O3 O 0.46869 0.78385 0.78503 1.00000
  O4 O 0.96869 0.21615 0.71497 1.00000
  O5 O 0.55858 0.33606 0.50000 1.00000
  O6 O 0.97535 0.59253 0.50000 1.00000
  O7 O 0.96869 0.21615 0.28503 1.00000
  O8 O 0.46869 0.78385 0.21497 1.00000
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