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RbAlZn3Si3(HO6)2

Alexandria ALEX

Alex-ID: agm006283447 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbAlZn3Si3(HO6)2
Alex-ID
agm006283447
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.38
ų
Cell a
5.3969
Å
Cell b
5.3950
Å
Cell c
10.9855
Å
α angle
94.71
°
β angle
94.61
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlZn3Si3(HO6)2
Rb
1.00 · 4.5%
Al
1.00 · 4.5%
Zn
3.00 · 13.6%
Si
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-2.5642
eV/atom
Corrected total energy
-147.2065
eV
Raw total energy
-138.7791
eV

Electronic Structure

Indirect band gap
3.0596
eV
Direct band gap
3.0600
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E3F12_0_spg1

Decomposition

RbAlSiO4 Zn2SiO4 Zn(HO)2 RbAlSi3O8

Computed at

2024-05-02 20:54:37.955627

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: agm006283447).

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 agm006283447
data_agm006283447
_cell_length_a     5.39694
_cell_length_b     5.39495
_cell_length_c     10.98548
_cell_angle_alpha  94.70836
_cell_angle_beta   94.60753
_cell_angle_gamma  119.98212
_cell_volume       273.37646
_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 0.99328 0.99481 0.98035 1.00000
  Al1 Al 0.25401 0.58938 0.76110 1.00000
  Zn1 Zn 0.17423 0.83541 0.50703 1.00000
  Zn2 Zn 0.83696 0.17566 0.50524 1.00000
  Zn3 Zn 0.49369 0.49582 0.50566 1.00000
  Si1 Si 0.59010 0.25705 0.76549 1.00000
  Si2 Si 0.74568 0.41371 0.24153 1.00000
  Si3 Si 0.41451 0.74951 0.24161 1.00000
  H1 H 0.88009 0.88462 0.68294 1.00000
  H2 H 0.12071 0.09781 0.31414 1.00000
  O1 O 0.85893 0.86124 0.59338 1.00000
  O2 O 0.13757 0.12872 0.40335 1.00000
  O3 O 0.51150 0.50016 0.81685 1.00000
  O4 O 0.56011 0.56164 0.18488 1.00000
  O5 O 0.19803 0.53570 0.59825 1.00000
  O6 O 0.54003 0.20461 0.61176 1.00000
  O7 O 0.79009 0.45879 0.38995 1.00000
  O8 O 0.46679 0.80287 0.39002 1.00000
  O9 O 0.92785 0.37122 0.81872 1.00000
  O10 O 0.38280 0.95450 0.81844 1.00000
  O11 O 0.06173 0.56452 0.18601 1.00000
  O12 O 0.56134 0.06225 0.18331 1.00000
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