RbInNi(AsO3)6

Alexandria ALEX

Alex-ID: agm011086014 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbInNi(AsO3)6

Alex-ID

agm011086014

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

468.16

Å³

Cell a

5.4623

Cell b

9.8260

Cell c

9.8393

α angle

93.69

β angle

106.89

γ angle

109.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbInNi(AsO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0220

eV/atom

Formation energy

-1.6773

eV/atom

Corrected total energy

-171.9522

Raw total energy

-157.1470

Electronic Structure

Indirect band gap

2.2618

Direct band gap

2.2714

DOS at Fermi level

0.0000

Total magnetisation

1.9431

μB

Additional Information

Prototype ID

ABCD6E18_5_spg2

Decomposition

Ni(AsO3)2 As2O5 RbInAs2O7

Computed at

2024-08-08 17:39:57.146189

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: agm011086014).

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 agm011086014
data_agm011086014
_cell_length_a     5.46231
_cell_length_b     9.82605
_cell_length_c     9.83933
_cell_angle_alpha  93.68519
_cell_angle_beta   106.88693
_cell_angle_gamma  109.64861
_cell_volume       468.16078
_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 0.62360 0.09110 0.45478 1.00000
  In1 In 0.99387 0.99694 0.00127 1.00000
  Ni1 Ni 0.99699 0.50007 0.50238 1.00000
  As1 As 0.51324 0.61023 0.35907 1.00000
  As2 As 0.47999 0.38830 0.64789 1.00000
  As3 As 0.53834 0.17681 0.88995 1.00000
  As4 As 0.44828 0.81602 0.11416 1.00000
  As5 As 0.00876 0.31295 0.19481 1.00000
  As6 As 0.98480 0.68328 0.80849 1.00000
  O1 O 0.06812 0.15457 0.18923 1.00000
  O2 O 0.93508 0.84341 0.81716 1.00000
  O3 O 0.81524 0.32596 0.01723 1.00000
  O4 O 0.16980 0.66833 0.98887 1.00000
  O5 O 0.54982 0.23634 0.72522 1.00000
  O6 O 0.44563 0.76225 0.28229 1.00000
  O7 O 0.61478 0.02466 0.87960 1.00000
  O8 O 0.37491 0.96979 0.12988 1.00000
  O9 O 0.38793 0.60773 0.49618 1.00000
  O10 O 0.60750 0.38085 0.51193 1.00000
  O11 O 0.84508 0.63956 0.38828 1.00000
  O12 O 0.14331 0.35158 0.61253 1.00000
  O13 O 0.31322 0.46246 0.20717 1.00000
  O14 O 0.67043 0.53718 0.79619 1.00000
  O15 O 0.23877 0.16704 0.91183 1.00000
  O16 O 0.74856 0.82833 0.09186 1.00000
  O17 O 0.86226 0.33933 0.31561 1.00000
  O18 O 0.13069 0.64702 0.69244 1.00000

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