RbInP4(H2O7)2

Alexandria ALEX

Alex-ID: agm006325772 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

RbInP4(H2O7)2

Alex-ID

agm006325772

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

321.25

Å³

Cell a

5.2664

Cell b

8.0664

Cell c

8.1512

α angle

79.87

β angle

81.16

γ angle

71.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbInP4(H2O7)2

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3201

eV/atom

Corrected total energy

-163.4323

Raw total energy

-153.6003

Electronic Structure

Indirect band gap

4.6975

Direct band gap

4.7174

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC4D4E14_1_spg2

Decomposition

RbInP4(H2O7)2

Computed at

2024-02-24 13:27:07

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: agm006325772).

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 agm006325772
data_agm006325772
_cell_length_a     5.26636
_cell_length_b     8.06641
_cell_length_c     8.15119
_cell_angle_alpha  79.87494
_cell_angle_beta   81.15926
_cell_angle_gamma  71.37485
_cell_volume       321.25210
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  P1 P 0.38833 0.58711 0.24671 1.00000
  P2 P 0.61167 0.41289 0.75329 1.00000
  P3 P 0.32097 0.22604 0.32091 1.00000
  P4 P 0.67903 0.77396 0.67909 1.00000
  H1 H 0.09757 0.76328 0.43002 1.00000
  H2 H 0.90243 0.23672 0.56998 1.00000
  H3 H 0.30981 0.98868 0.60590 1.00000
  H4 H 0.69019 0.01132 0.39410 1.00000
  O1 O 0.17493 0.15255 0.47737 1.00000
  O2 O 0.82507 0.84745 0.52263 1.00000
  O3 O 0.19998 0.25648 0.15599 1.00000
  O4 O 0.80002 0.74352 0.84401 1.00000
  O5 O 0.22344 0.63575 0.09670 1.00000
  O6 O 0.77656 0.36425 0.90330 1.00000
  O7 O 0.33459 0.41344 0.35885 1.00000
  O8 O 0.66541 0.58656 0.64115 1.00000
  O9 O 0.31276 0.44123 0.79657 1.00000
  O10 O 0.68724 0.55877 0.20343 1.00000
  O11 O 0.28598 0.73328 0.36361 1.00000
  O12 O 0.71402 0.26672 0.63639 1.00000
  O13 O 0.37997 0.89659 0.70528 1.00000
  O14 O 0.62003 0.10341 0.29472 1.00000

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