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Rb2Zn6Si4O15

Alexandria ALEX

Alex-ID: agm010164960 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Rb2Zn6Si4O15
Alex-ID
agm010164960
Elements
4
Sites
27
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
383.92
ų
Cell a
9.5918
Å
Cell b
9.5918
Å
Cell c
9.5918
Å
α angle
148.10
°
β angle
123.58
°
γ angle
66.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn6Si4O15
Rb
2.00 · 7.4%
Zn
6.00 · 22.2%
Si
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.4920
eV/atom
Corrected total energy
-172.9527
eV
Raw total energy
-162.4183
eV

Electronic Structure

Indirect band gap
2.5592
eV
Direct band gap
2.7574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C6D15_15_spg44

Decomposition

Rb2Zn(Si2O5)2 ZnO

Computed at

2025-02-02 14:50:37

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: agm010164960).

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 agm010164960
data_agm010164960
_cell_length_a     9.59180
_cell_length_b     9.59180
_cell_length_c     9.59180
_cell_angle_alpha  148.09987
_cell_angle_beta   123.57902
_cell_angle_gamma  66.29317
_cell_volume       383.91955
_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 0.12059 0.06384 0.94326 1.00000
  Rb2 Rb 0.87941 0.82267 0.94326 1.00000
  Zn1 Zn 0.34425 0.88358 0.22783 1.00000
  Zn2 Zn 0.65575 0.88358 0.53932 1.00000
  Zn3 Zn 0.11765 0.33499 0.83609 1.00000
  Zn4 Zn 0.49890 0.33499 0.21734 1.00000
  Zn5 Zn 0.50110 0.71844 0.83609 1.00000
  Zn6 Zn 0.88235 0.71844 0.21734 1.00000
  Si1 Si 0.82278 0.43669 0.25948 1.00000
  Si2 Si 0.17722 0.43669 0.61391 1.00000
  Si3 Si 0.68881 0.20027 0.51147 1.00000
  Si4 Si 0.31119 0.82266 0.51147 1.00000
  O1 O 0.00000 0.51325 0.51325 1.00000
  O2 O 0.81032 0.13338 0.94370 1.00000
  O3 O 0.18968 0.13338 0.32306 1.00000
  O4 O 0.70706 0.53039 0.82333 1.00000
  O5 O 0.29294 0.11627 0.82333 1.00000
  O6 O 0.41039 0.85551 0.44512 1.00000
  O7 O 0.58961 0.03473 0.44512 1.00000
  O8 O 0.67134 0.50954 0.33936 1.00000
  O9 O 0.17018 0.50954 0.83820 1.00000
  O10 O 0.32866 0.66802 0.83820 1.00000
  O11 O 0.82982 0.66802 0.33936 1.00000
  O12 O 0.11671 0.65127 0.23558 1.00000
  O13 O 0.58431 0.11887 0.23558 1.00000
  O14 O 0.41569 0.65127 0.53456 1.00000
  O15 O 0.88329 0.11887 0.53456 1.00000
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