Cs2CuP4(HO2)8

Alexandria ALEX

Alex-ID: agm006304596 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2CuP4(HO2)8

Alex-ID

agm006304596

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

424.69

Å³

Cell a

7.1347

Cell b

7.6675

Cell c

8.1560

α angle

93.47

β angle

107.52

γ angle

88.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2CuP4(HO2)8

2.00 · 6.5%

1.00 · 3.2%

4.00 · 12.9%

8.00 · 25.8%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.0136

eV/atom

Formation energy

-2.0813

eV/atom

Corrected total energy

-197.2812

Raw total energy

-186.0446

Electronic Structure

Indirect band gap

0.9373

Direct band gap

0.9426

DOS at Fermi level

-0.1019

Total magnetisation

1.0231

μB

Additional Information

Prototype ID

AB2C4D8E16_1_spg2

Decomposition

CsP2H5O8 Cs2Cu3(P2O7)2 CuO

Computed at

2024-08-26 12:46:25.724481

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: agm006304596).

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 agm006304596
data_agm006304596
_cell_length_a     7.13471
_cell_length_b     7.66755
_cell_length_c     8.15604
_cell_angle_alpha  93.46851
_cell_angle_beta   107.52061
_cell_angle_gamma  88.59499
_cell_volume       424.69436
_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
  Cs1 Cs 0.89499 0.29387 0.26845 1.00000
  Cs2 Cs 0.10501 0.70613 0.73155 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33752 0.24873 0.72832 1.00000
  P2 P 0.66248 0.75127 0.27168 1.00000
  P3 P 0.74257 0.19727 0.73129 1.00000
  P4 P 0.25743 0.80273 0.26871 1.00000
  H1 H 0.26170 0.03243 0.52238 1.00000
  H2 H 0.73830 0.96757 0.47762 1.00000
  H3 H 0.05770 0.25589 0.87698 1.00000
  H4 H 0.94230 0.74411 0.12302 1.00000
  H5 H 0.63337 0.70672 0.89140 1.00000
  H6 H 0.36663 0.29328 0.10860 1.00000
  H7 H 0.62269 0.82518 0.73750 1.00000
  H8 H 0.37731 0.17482 0.26250 1.00000
  O1 O 0.56972 0.21874 0.82352 1.00000
  O2 O 0.43028 0.78126 0.17648 1.00000
  O3 O 0.31331 0.37814 0.58861 1.00000
  O4 O 0.68669 0.62186 0.41139 1.00000
  O5 O 0.25196 0.30602 0.87184 1.00000
  O6 O 0.74804 0.69398 0.12816 1.00000
  O7 O 0.24898 0.06714 0.64552 1.00000
  O8 O 0.75102 0.93286 0.35448 1.00000
  O9 O 0.72340 0.33980 0.60498 1.00000
  O10 O 0.27660 0.66020 0.39502 1.00000
  O11 O 0.92348 0.22751 0.89621 1.00000
  O12 O 0.07652 0.77249 0.10379 1.00000
  O13 O 0.73685 0.01107 0.65431 1.00000
  O14 O 0.26315 0.98893 0.34569 1.00000
  O15 O 0.57167 0.71693 0.76681 1.00000
  O16 O 0.42833 0.28307 0.23319 1.00000

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