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Cu5(PO6)2

Alexandria ALEX

Alex-ID: agm005231107 · Space group: P-1 (#2)

Basic Information

Formula
Cu5(PO6)2
Alex-ID
agm005231107
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.86
ų
Cell a
4.5836
Å
Cell b
5.7890
Å
Cell c
8.3835
Å
α angle
103.97
°
β angle
90.00
°
γ angle
95.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(PO6)2
Cu
5.00 · 26.3%
P
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-1.4554
eV/atom
Corrected total energy
-118.7707
eV
Raw total energy
-110.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9036
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

A2B5C12_552_spg2

Decomposition

Cu5O6 Cu2PO5 CuO5

Computed at

2023-05-07 23:43:34.097265

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: agm005231107).

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 agm005231107
data_agm005231107
_cell_length_a     4.58363
_cell_length_b     5.78898
_cell_length_c     8.38351
_cell_angle_alpha  103.97131
_cell_angle_beta   89.99871
_cell_angle_gamma  95.37758
_cell_volume       214.86291
_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
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.94132 0.04227 0.66989 1.00000
  Cu5 Cu 0.05868 0.95773 0.33011 1.00000
  P1 P 0.50022 0.65233 0.77163 1.00000
  P2 P 0.49978 0.34767 0.22837 1.00000
  O1 O 0.31303 0.68161 0.92901 1.00000
  O2 O 0.68697 0.31839 0.07099 1.00000
  O3 O 0.31320 0.68932 0.62804 1.00000
  O4 O 0.68680 0.31068 0.37196 1.00000
  O5 O 0.71201 0.90028 0.81762 1.00000
  O6 O 0.28799 0.09972 0.18238 1.00000
  O7 O 0.30972 0.55224 0.26258 1.00000
  O8 O 0.69028 0.44776 0.73742 1.00000
  O9 O 0.86260 0.80265 0.47523 1.00000
  O10 O 0.13740 0.19735 0.52477 1.00000
  O11 O 0.87671 0.78442 0.12550 1.00000
  O12 O 0.12329 0.21558 0.87450 1.00000
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