Rb2NiP4(HO2)8

Alexandria ALEX

Alex-ID: agm005228786 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2NiP4(HO2)8

Alex-ID

agm005228786

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

385.33

Å³

Cell a

7.0655

Cell b

7.4532

Cell c

7.7697

α angle

82.19

β angle

71.92

γ angle

87.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2NiP4(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

0.0000

eV/atom

Formation energy

-2.1073

eV/atom

Corrected total energy

-199.9312

Raw total energy

-186.5306

Electronic Structure

Indirect band gap

4.8843

Direct band gap

4.8919

DOS at Fermi level

0.0000

Total magnetisation

2.1172

μB

Additional Information

Prototype ID

AB2C4D8E16_2_spg2

Decomposition

Rb2NiP4(HO2)8

Computed at

2023-05-15 10:25:21.639974

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: agm005228786).

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 agm005228786
data_agm005228786
_cell_length_a     7.06546
_cell_length_b     7.45318
_cell_length_c     7.76969
_cell_angle_alpha  82.18981
_cell_angle_beta   71.92332
_cell_angle_gamma  87.07944
_cell_volume       385.33329
_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 0.39790 0.28073 0.20719 1.00000
  Rb2 Rb 0.60210 0.71927 0.79281 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  P1 P 0.74600 0.80083 0.25381 1.00000
  P2 P 0.25400 0.19917 0.74619 1.00000
  P3 P 0.15769 0.73976 0.25691 1.00000
  P4 P 0.84231 0.26024 0.74309 1.00000
  H1 H 0.42946 0.73529 0.41539 1.00000
  H2 H 0.57054 0.26471 0.58461 1.00000
  H3 H 0.23926 0.96612 0.03234 1.00000
  H4 H 0.76074 0.03388 0.96766 1.00000
  H5 H 0.87748 0.31444 0.34922 1.00000
  H6 H 0.12252 0.68556 0.65078 1.00000
  H7 H 0.88041 0.18050 0.20459 1.00000
  H8 H 0.11959 0.81950 0.79541 1.00000
  O1 O 0.75672 0.65589 0.13204 1.00000
  O2 O 0.24328 0.34411 0.86796 1.00000
  O3 O 0.56186 0.77771 0.43063 1.00000
  O4 O 0.43814 0.22229 0.56937 1.00000
  O5 O 0.76120 0.99529 0.15880 1.00000
  O6 O 0.23880 0.00471 0.84120 1.00000
  O7 O 0.92089 0.77105 0.35118 1.00000
  O8 O 0.07911 0.22895 0.64882 1.00000
  O9 O 0.18918 0.61320 0.11322 1.00000
  O10 O 0.81082 0.38680 0.88678 1.00000
  O11 O 0.23662 0.67539 0.41550 1.00000
  O12 O 0.76338 0.32461 0.58450 1.00000
  O13 O 0.24840 0.93118 0.16498 1.00000
  O14 O 0.75160 0.06882 0.83502 1.00000
  O15 O 0.94129 0.29169 0.22087 1.00000
  O16 O 0.05871 0.70831 0.77913 1.00000

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