Rb2NiB12(H2O3)10

Alexandria ALEX

Alex-ID: agm006285356 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2NiB12(H2O3)10

Alex-ID

agm006285356

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

635.39

Å³

Cell a

7.6778

Cell b

7.9269

Cell c

11.0207

α angle

108.12

β angle

93.78

γ angle

91.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2NiB12(H2O3)10

2.00 · 3.1%

1.00 · 1.5%

12.00 · 18.5%

20.00 · 30.8%

30.00 · 46.2%

Energy & Stability

Energy above hull

0.0072

eV/atom

Formation energy

-2.1122

eV/atom

Corrected total energy

-438.6816

Raw total energy

-415.4489

Electronic Structure

Indirect band gap

4.7231

Direct band gap

4.7340

DOS at Fermi level

0.0000

Total magnetisation

1.8785

μB

Additional Information

Prototype ID

AB2C12D20E30_0_spg2

Decomposition

RbB5(H2O3)4 B(HO)3 Ni3(BO3)2

Computed at

2024-12-05 07:30:04

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: agm006285356).

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 agm006285356
data_agm006285356
_cell_length_a     7.67780
_cell_length_b     7.92695
_cell_length_c     11.02073
_cell_angle_alpha  108.11707
_cell_angle_beta   93.78049
_cell_angle_gamma  91.38383
_cell_volume       635.39245
_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 0.23494 0.36099 0.39808 1.00000
  Rb2 Rb 0.76506 0.63901 0.60192 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  B1 B 0.04100 0.24208 0.95705 1.00000
  B2 B 0.17402 0.98876 0.80033 1.00000
  B3 B 0.15241 0.85597 0.56368 1.00000
  B4 B 0.33435 0.30079 0.88895 1.00000
  B5 B 0.37411 0.11118 0.65217 1.00000
  B6 B 0.38456 0.43580 0.71505 1.00000
  B7 B 0.61544 0.56420 0.28495 1.00000
  B8 B 0.62589 0.88882 0.34783 1.00000
  B9 B 0.66565 0.69921 0.11105 1.00000
  B10 B 0.84759 0.14403 0.43632 1.00000
  B11 B 0.82598 0.01124 0.19967 1.00000
  B12 B 0.95900 0.75792 0.04295 1.00000
  H1 H 0.11845 0.57103 0.94799 1.00000
  H2 H 0.11208 0.70660 0.37656 1.00000
  H3 H 0.22021 0.81644 0.90311 1.00000
  H4 H 0.21593 0.54489 0.14648 1.00000
  H5 H 0.20275 0.01891 0.12388 1.00000
  H6 H 0.30991 0.71920 0.24402 1.00000
  H7 H 0.37409 0.69806 0.74544 1.00000
  H8 H 0.36981 0.01203 0.21435 1.00000
  H9 H 0.38010 0.94810 0.40307 1.00000
  H10 H 0.48094 0.64407 0.95899 1.00000
  H11 H 0.51906 0.35593 0.04101 1.00000
  H12 H 0.61990 0.05190 0.59693 1.00000
  H13 H 0.63019 0.98797 0.78565 1.00000
  H14 H 0.62591 0.30194 0.25456 1.00000
  H15 H 0.69009 0.28080 0.75598 1.00000
  H16 H 0.79725 0.98109 0.87612 1.00000
  H17 H 0.78407 0.45511 0.85352 1.00000
  H18 H 0.77979 0.18356 0.09689 1.00000
  H19 H 0.88792 0.29340 0.62344 1.00000
  H20 H 0.88155 0.42897 0.05201 1.00000
  O1 O 0.03830 0.06733 0.88576 1.00000
  O2 O 0.09838 0.69996 0.96927 1.00000
  O3 O 0.09245 0.87241 0.68117 1.00000
  O4 O 0.07197 0.72113 0.46239 1.00000
  O5 O 0.17549 0.36143 0.95891 1.00000
  O6 O 0.28483 0.13536 0.77680 1.00000
  O7 O 0.29411 0.88749 0.86289 1.00000
  O8 O 0.22393 0.62023 0.23608 1.00000
  O9 O 0.28336 0.96733 0.54793 1.00000
  O10 O 0.36549 0.27601 0.62042 1.00000
  O11 O 0.32473 0.06638 0.14730 1.00000
  O12 O 0.39636 0.58627 0.67759 1.00000
  O13 O 0.46934 0.25162 0.96999 1.00000
  O14 O 0.60869 0.55314 0.15666 1.00000
  O15 O 0.44169 0.92796 0.32347 1.00000
  O16 O 0.55831 0.07204 0.67653 1.00000
  O17 O 0.39131 0.44686 0.84334 1.00000
  O18 O 0.53066 0.74838 0.03001 1.00000
  O19 O 0.60364 0.41373 0.32241 1.00000
  O20 O 0.67527 0.93362 0.85270 1.00000
  O21 O 0.63451 0.72399 0.37958 1.00000
  O22 O 0.71664 0.03267 0.45207 1.00000
  O23 O 0.77607 0.37977 0.76392 1.00000
  O24 O 0.70589 0.11251 0.13711 1.00000
  O25 O 0.71517 0.86464 0.22320 1.00000
  O26 O 0.82451 0.63857 0.04109 1.00000
  O27 O 0.92803 0.27887 0.53761 1.00000
  O28 O 0.90755 0.12759 0.31883 1.00000
  O29 O 0.90162 0.30004 0.03073 1.00000
  O30 O 0.96170 0.93267 0.11424 1.00000

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