Cu4P2O9

Alexandria ALEX

Alex-ID: agm003239098 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cu4P2O9

Alex-ID

agm003239098

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

356.85

Å³

Cell a

6.2920

Cell b

7.7651

Cell c

8.1419

α angle

100.48

β angle

111.17

γ angle

97.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu4P2O9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0097

eV/atom

Formation energy

-1.7140

eV/atom

Corrected total energy

-195.5864

Raw total energy

-182.9452

Electronic Structure

Indirect band gap

0.2305

Direct band gap

0.2767

DOS at Fermi level

2.7323

Total magnetisation

4.0019

μB

Additional Information

Prototype ID

A2B4C9_15_spg2

Decomposition

Cu5(PO5)2 Cu2P2O7

Computed at

2021-12-16 11:20:48.906643

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: agm003239098).

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 agm003239098
data_agm003239098
_cell_length_a     6.29202
_cell_length_b     7.76506
_cell_length_c     8.14187
_cell_angle_alpha  100.48166
_cell_angle_beta   111.16655
_cell_angle_gamma  97.14017
_cell_volume       356.85266
_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 0.85456 0.09502 0.74068 1.00000
  Cu2 Cu 0.38309 0.15094 0.76500 1.00000
  Cu3 Cu 0.14544 0.90498 0.25932 1.00000
  Cu4 Cu 0.64407 0.37950 0.58984 1.00000
  Cu5 Cu 0.35593 0.62050 0.41016 1.00000
  Cu6 Cu 0.61691 0.84906 0.23500 1.00000
  Cu7 Cu 0.16272 0.68113 0.93749 1.00000
  Cu8 Cu 0.83728 0.31887 0.06251 1.00000
  P1 P 0.00832 0.78844 0.57997 1.00000
  P2 P 0.35796 0.26251 0.15051 1.00000
  P3 P 0.64204 0.73749 0.84949 1.00000
  P4 P 0.99168 0.21156 0.42003 1.00000
  O1 O 0.51995 0.58918 0.66734 1.00000
  O2 O 0.33082 0.07457 0.18435 1.00000
  O3 O 0.12606 0.30670 0.02950 1.00000
  O4 O 0.48005 0.41082 0.33266 1.00000
  O5 O 0.66918 0.92543 0.81565 1.00000
  O6 O 0.15571 0.78057 0.46110 1.00000
  O7 O 0.31085 0.72460 0.20005 1.00000
  O8 O 0.68915 0.27540 0.79995 1.00000
  O9 O 0.02582 0.63499 0.67683 1.00000
  O10 O 0.75292 0.78720 0.46576 1.00000
  O11 O 0.87394 0.69330 0.97050 1.00000
  O12 O 0.84429 0.21943 0.53890 1.00000
  O13 O 0.10848 0.97326 0.73031 1.00000
  O14 O 0.97418 0.36501 0.32317 1.00000
  O15 O 0.48806 0.73257 0.96471 1.00000
  O16 O 0.89152 0.02674 0.26969 1.00000
  O17 O 0.24708 0.21280 0.53424 1.00000
  O18 O 0.51194 0.26743 0.03529 1.00000

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