Rb2CuP4(HO2)8

Alexandria ALEX

Alex-ID: agm005240842 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2CuP4(HO2)8

Alex-ID

agm005240842

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

404.36

Å³

Cell a

7.0162

Cell b

7.5964

Cell c

7.9590

α angle

85.16

β angle

73.47

γ angle

85.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2CuP4(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

0.0119

eV/atom

Formation energy

-2.0766

eV/atom

Corrected total energy

-197.3574

Raw total energy

-186.1207

Electronic Structure

Indirect band gap

0.8601

Direct band gap

0.8681

DOS at Fermi level

-0.1566

Total magnetisation

1.0053

μB

Additional Information

Prototype ID

AB2C4D8E16_2_spg2

Decomposition

Rb2Cu3(P2O7)2 RbP2H5O8 CuO

Computed at

2023-05-15 10:42:24.206864

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: agm005240842).

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 agm005240842
data_agm005240842
_cell_length_a     7.01619
_cell_length_b     7.59642
_cell_length_c     7.95897
_cell_angle_alpha  85.16313
_cell_angle_beta   73.46846
_cell_angle_gamma  85.05938
_cell_volume       404.35541
_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
  Rb1 Rb 0.37375 0.27265 0.22929 1.00000
  Rb2 Rb 0.62625 0.72735 0.77071 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  P1 P 0.76393 0.81342 0.23648 1.00000
  P2 P 0.23607 0.18658 0.76352 1.00000
  P3 P 0.18208 0.73764 0.22438 1.00000
  P4 P 0.81792 0.26236 0.77562 1.00000
  H1 H 0.46064 0.73239 0.38412 1.00000
  H2 H 0.53936 0.26761 0.61588 1.00000
  H3 H 0.25425 0.95239 0.01214 1.00000
  H4 H 0.74575 0.04761 0.98786 1.00000
  H5 H 0.86040 0.30862 0.39729 1.00000
  H6 H 0.13960 0.69138 0.60271 1.00000
  H7 H 0.87745 0.18482 0.24432 1.00000
  H8 H 0.12255 0.81518 0.75568 1.00000
  O1 O 0.78472 0.68161 0.09781 1.00000
  O2 O 0.21528 0.31839 0.90219 1.00000
  O3 O 0.58924 0.77449 0.40587 1.00000
  O4 O 0.41076 0.22551 0.59413 1.00000
  O5 O 0.75322 0.00664 0.16885 1.00000
  O6 O 0.24678 0.99336 0.83115 1.00000
  O7 O 0.94866 0.78209 0.32300 1.00000
  O8 O 0.05134 0.21791 0.67700 1.00000
  O9 O 0.20003 0.60909 0.08299 1.00000
  O10 O 0.79997 0.39091 0.91701 1.00000
  O11 O 0.27437 0.66980 0.36977 1.00000
  O12 O 0.72563 0.33020 0.63023 1.00000
  O13 O 0.27153 0.91744 0.13831 1.00000
  O14 O 0.72847 0.08256 0.86169 1.00000
  O15 O 0.93572 0.28687 0.27499 1.00000
  O16 O 0.06428 0.71313 0.72501 1.00000

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