Cu(PO3)3

Alexandria ALEX

Alex-ID: agm005996199 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Cu(PO3)3

Alex-ID

agm005996199

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

321.89

Å³

Cell a

6.4799

Cell b

7.3364

Cell c

8.2623

α angle

74.27

β angle

66.91

γ angle

63.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0170

eV/atom

Formation energy

-2.1951

eV/atom

Corrected total energy

-187.0987

Raw total energy

-174.4575

Electronic Structure

Indirect band gap

0.3600

Direct band gap

0.3600

DOS at Fermi level

-0.4942

Total magnetisation

3.9084

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

CuP4O11 Cu(PO3)2 CuO5

Computed at

2023-08-11 12:40:38.344474

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: agm005996199).

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 agm005996199
data_agm005996199
_cell_length_a     6.47990
_cell_length_b     7.33643
_cell_length_c     8.26232
_cell_angle_alpha  74.26543
_cell_angle_beta   66.91255
_cell_angle_gamma  63.79236
_cell_volume       321.88751
_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 0.01106 0.49980 0.99697 1.00000
  Cu2 Cu 0.49217 0.99980 0.49697 1.00000
  P1 P 0.80209 0.54880 0.67496 1.00000
  P2 P 0.97414 0.04880 0.17496 1.00000
  P3 P 0.01331 0.94965 0.81999 1.00000
  P4 P 0.21705 0.44965 0.31999 1.00000
  P5 P 0.55762 0.25100 0.73437 1.00000
  P6 P 0.45701 0.75100 0.23437 1.00000
  O1 O 0.34054 0.22046 0.32481 1.00000
  O2 O 0.11419 0.72046 0.82481 1.00000
  O3 O 0.35967 0.31143 0.90646 1.00000
  O4 O 0.42243 0.81143 0.40646 1.00000
  O5 O 0.17004 0.05852 0.68451 1.00000
  O6 O 0.08693 0.55852 0.18451 1.00000
  O7 O 0.69050 0.72352 0.08546 1.00000
  O8 O 0.50052 0.22352 0.58546 1.00000
  O9 O 0.83230 0.95209 0.34056 1.00000
  O10 O 0.87505 0.45209 0.84056 1.00000
  O11 O 0.63198 0.76961 0.67256 1.00000
  O12 O 0.92585 0.26961 0.17256 1.00000
  O13 O 0.41426 0.54178 0.28565 1.00000
  O14 O 0.75831 0.04178 0.78565 1.00000
  O15 O 0.69283 0.40926 0.64265 1.00000
  O16 O 0.25526 0.90926 0.14265 1.00000
  O17 O 0.92860 0.02158 0.00889 1.00000
  O18 O 0.04093 0.52158 0.50889 1.00000

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