Li6Cu9(PO4)8

Alexandria ALEX

Alex-ID: agm006227451 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li6Cu9(PO4)8

Alex-ID

agm006227451

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

610.23

Å³

Cell a

8.7338

Cell b

8.9163

Cell c

9.0344

α angle

111.08

β angle

99.07

γ angle

104.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6Cu9(PO4)8

6.00 · 10.9%

9.00 · 16.4%

8.00 · 14.5%

32.00 · 58.2%

Energy & Stability

Energy above hull

0.0311

eV/atom

Formation energy

-2.1049

eV/atom

Corrected total energy

-366.6335

Raw total energy

-344.1603

Electronic Structure

Indirect band gap

0.1430

Direct band gap

0.1573

DOS at Fermi level

3.7419

Total magnetisation

8.9523

μB

Additional Information

Prototype ID

A6B8C9D32_0_spg2

Decomposition

Li2CuP2O7 CuO Cu5(PO5)2

Computed at

2024-11-03 07:21:37

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: agm006227451).

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 agm006227451
data_agm006227451
_cell_length_a     8.73379
_cell_length_b     8.91635
_cell_length_c     9.03445
_cell_angle_alpha  111.08400
_cell_angle_beta   99.07237
_cell_angle_gamma  104.72197
_cell_volume       610.22639
_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 0.35302 0.09233 0.97565 1.00000
  Li2 Li 0.64698 0.90767 0.02435 1.00000
  Li3 Li 0.02949 0.73461 0.27038 1.00000
  Li4 Li 0.32058 0.32854 0.35542 1.00000
  Li5 Li 0.67942 0.67146 0.64458 1.00000
  Li6 Li 0.97051 0.26539 0.72962 1.00000
  Cu1 Cu 0.79424 0.27490 0.06217 1.00000
  Cu2 Cu 0.71174 0.87313 0.42729 1.00000
  Cu3 Cu 0.34168 0.69385 0.43915 1.00000
  Cu4 Cu 0.00000 0.50000 0.50000 1.00000
  Cu5 Cu 0.65832 0.30615 0.56085 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.28826 0.12687 0.57271 1.00000
  Cu8 Cu 0.20576 0.72510 0.93783 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  P1 P 0.59266 0.05182 0.72037 1.00000
  P2 P 0.83390 0.62384 0.90876 1.00000
  P3 P 0.34527 0.56310 0.72531 1.00000
  P4 P 0.03397 0.88483 0.65155 1.00000
  P5 P 0.96603 0.11517 0.34845 1.00000
  P6 P 0.65473 0.43690 0.27469 1.00000
  P7 P 0.16610 0.37616 0.09124 1.00000
  P8 P 0.40734 0.94818 0.27963 1.00000
  O1 O 0.20805 0.21249 0.08129 1.00000
  O2 O 0.28168 0.81556 0.31390 1.00000
  O3 O 0.32161 0.95450 0.12010 1.00000
  O4 O 0.15724 0.17233 0.40407 1.00000
  O5 O 0.58193 0.26129 0.12204 1.00000
  O6 O 0.59286 0.57232 0.24018 1.00000
  O7 O 0.89605 0.93191 0.33845 1.00000
  O8 O 0.56884 0.91156 0.26210 1.00000
  O9 O 0.28132 0.48150 0.02476 1.00000
  O10 O 0.67839 0.04550 0.87990 1.00000
  O11 O 0.98796 0.32179 0.98244 1.00000
  O12 O 0.71868 0.51850 0.97524 1.00000
  O13 O 0.43116 0.08844 0.73790 1.00000
  O14 O 0.10395 0.06809 0.66155 1.00000
  O15 O 0.40714 0.42768 0.75982 1.00000
  O16 O 0.41807 0.73871 0.87796 1.00000
  O17 O 0.84673 0.47857 0.29695 1.00000
  O18 O 0.71832 0.18444 0.68610 1.00000
  O19 O 0.15327 0.52143 0.70305 1.00000
  O20 O 0.09222 0.89136 0.82715 1.00000
  O21 O 0.81852 0.52410 0.72213 1.00000
  O22 O 0.79195 0.78751 0.91871 1.00000
  O23 O 0.44716 0.12672 0.42984 1.00000
  O24 O 0.39410 0.56907 0.57024 1.00000
  O25 O 0.09381 0.75041 0.53208 1.00000
  O26 O 0.90619 0.24959 0.46792 1.00000
  O27 O 0.60590 0.43093 0.42976 1.00000
  O28 O 0.55284 0.87328 0.57016 1.00000
  O29 O 0.84276 0.82767 0.59593 1.00000
  O30 O 0.18148 0.47590 0.27787 1.00000
  O31 O 0.90778 0.10864 0.17285 1.00000
  O32 O 0.01204 0.67821 0.01756 1.00000

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