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RbZn2InSi3Ni(HO6)2

Alexandria ALEX

Alex-ID: agm006254136 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbZn2InSi3Ni(HO6)2
Alex-ID
agm006254136
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.16
ų
Cell a
5.4161
Å
Cell b
5.4312
Å
Cell c
11.1747
Å
α angle
94.70
°
β angle
94.28
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZn2InSi3Ni(HO6)2
Rb
1.00 · 4.5%
Zn
2.00 · 9.1%
In
1.00 · 4.5%
Si
3.00 · 13.6%
Ni
1.00 · 4.5%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-2.2895
eV/atom
Corrected total energy
-144.6939
eV
Raw total energy
-134.1024
eV

Electronic Structure

Indirect band gap
2.5213
eV
Direct band gap
2.5213
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9525
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

Zn2SiO4 Si2Ni3H4O9 Rb2Zn(Si2O5)2 InHO2 ZnO In2O3

Computed at

2024-05-11 12:15:53.751494

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: agm006254136).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006254136
data_agm006254136
_cell_length_a     5.41609
_cell_length_b     5.43122
_cell_length_c     11.17467
_cell_angle_alpha  94.69689
_cell_angle_beta   94.28443
_cell_angle_gamma  119.99940
_cell_volume       281.16219
_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 0.49527 0.49630 0.99940 1.00000
  Zn1 Zn 0.65477 0.32646 0.49238 1.00000
  Zn2 Zn 0.32879 0.67023 0.49758 1.00000
  In1 In 0.90698 0.24127 0.23658 1.00000
  Si1 Si 0.23751 0.90724 0.23389 1.00000
  Si2 Si 0.08846 0.75795 0.75662 1.00000
  Si3 Si 0.75238 0.08572 0.75646 1.00000
  Ni1 Ni 0.00421 0.00445 0.50378 1.00000
  H1 H 0.62313 0.63205 0.32368 1.00000
  H2 H 0.41468 0.36777 0.68414 1.00000
  O1 O 0.64520 0.65245 0.41215 1.00000
  O2 O 0.37186 0.35581 0.59734 1.00000
  O3 O 0.96896 0.30363 0.42155 1.00000
  O4 O 0.28442 0.95948 0.38606 1.00000
  O5 O 0.04737 0.72193 0.61121 1.00000
  O6 O 0.70000 0.02769 0.61102 1.00000
  O7 O 0.93817 0.89068 0.17919 1.00000
  O8 O 0.93947 0.94180 0.81393 1.00000
  O9 O 0.21907 0.60659 0.18023 1.00000
  O10 O 0.50473 0.16991 0.17975 1.00000
  O11 O 0.93565 0.43909 0.80886 1.00000
  O12 O 0.43892 0.94155 0.81421 1.00000
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