Li5Cu(PO4)2

Alexandria ALEX

Alex-ID: agm005288525 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li5Cu(PO4)2

Alex-ID

agm005288525

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

330.36

Å³

Cell a

5.3574

Cell b

6.1752

Cell c

9.9859

α angle

89.96

β angle

90.02

γ angle

90.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5Cu(PO4)2

10.00 · 31.3%

2.00 · 6.3%

4.00 · 12.5%

16.00 · 50.0%

Energy & Stability

Energy above hull

0.0335

eV/atom

Formation energy

-2.5175

eV/atom

Corrected total energy

-208.9894

Raw total energy

-197.7528

Electronic Structure

Indirect band gap

2.0114

Direct band gap

2.0250

DOS at Fermi level

0.0000

Total magnetisation

0.2705

μB

Additional Information

Prototype ID

AB2C5D8_58_spg1

Decomposition

Li2CuP2O7 CuO Li3PO4 Cu

Computed at

2024-10-05 22:25:38

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: agm005288525).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005288525
data_agm005288525
_cell_length_a     5.35738
_cell_length_b     6.17522
_cell_length_c     9.98587
_cell_angle_alpha  89.96492
_cell_angle_beta   90.01532
_cell_angle_gamma  90.04088
_cell_volume       330.36242
_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 0.84974 0.00090 0.74555 1.00000
  Li2 Li 0.84140 0.99898 0.24639 1.00000
  Li3 Li 0.67258 0.24018 0.49414 1.00000
  Li4 Li 0.67496 0.25417 0.99821 1.00000
  Li5 Li 0.32438 0.25050 0.24390 1.00000
  Li6 Li 0.15221 0.50600 0.99701 1.00000
  Li7 Li 0.15801 0.49487 0.49447 1.00000
  Li8 Li 0.33119 0.74943 0.74457 1.00000
  Li9 Li 0.32162 0.74482 0.24761 1.00000
  Li10 Li 0.67380 0.74967 0.49337 1.00000
  Cu1 Cu 0.34025 0.25814 0.75476 1.00000
  Cu2 Cu 0.66017 0.75416 0.00496 1.00000
  P1 P 0.17194 0.00453 0.00205 1.00000
  P2 P 0.17507 0.99555 0.49540 1.00000
  P3 P 0.82418 0.49606 0.25325 1.00000
  P4 P 0.82828 0.50293 0.74442 1.00000
  O1 O 0.17727 0.99458 0.65160 1.00000
  O2 O 0.89906 0.99564 0.44536 1.00000
  O3 O 0.17267 0.99498 0.15746 1.00000
  O4 O 0.90045 0.01581 0.94661 1.00000
  O5 O 0.31335 0.20147 0.44256 1.00000
  O6 O 0.31710 0.21402 0.95949 1.00000
  O7 O 0.68534 0.29243 0.19859 1.00000
  O8 O 0.70278 0.29083 0.69028 1.00000
  O9 O 0.82907 0.49704 0.90049 1.00000
  O10 O 0.10250 0.51101 0.69184 1.00000
  O11 O 0.82216 0.49270 0.40881 1.00000
  O12 O 0.09761 0.49926 0.20004 1.00000
  O13 O 0.68636 0.70689 0.69332 1.00000
  O14 O 0.68314 0.70712 0.20835 1.00000
  O15 O 0.31276 0.78824 0.44458 1.00000
  O16 O 0.29858 0.79710 0.94319 1.00000

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