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Rb2Zr(Si2O5)3

Alexandria ALEX

Alex-ID: agm020380293 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Rb2Zr(Si2O5)3
Alex-ID
agm020380293
Elements
4
Sites
48
Space group
Cc (#9)
Crystal system
monoclinic
Volume
760.40
ų
Cell a
7.5366
Å
Cell b
7.5366
Å
Cell c
15.9007
Å
α angle
76.59
°
β angle
76.59
°
γ angle
60.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zr(Si2O5)3
Rb
4.00 · 8.3%
Zr
2.00 · 4.2%
Si
12.00 · 25.0%
O
30.00 · 62.5%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-3.2478
eV/atom
Corrected total energy
-390.6822
eV
Raw total energy
-369.6135
eV

Electronic Structure

Indirect band gap
4.7911
eV
Direct band gap
4.8741
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D15_0_spg9

Decomposition

Rb2Zr(Si2O5)3

Computed at

2024-11-10 19:58:25.720579

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: agm020380293).

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 agm020380293
data_agm020380293
_cell_length_a     7.53663
_cell_length_b     7.53663
_cell_length_c     15.90067
_cell_angle_alpha  76.58611
_cell_angle_beta   76.58611
_cell_angle_gamma  60.94880
_cell_volume       760.39920
_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 0.85617 0.65981 0.53066 1.00000
  Rb2 Rb 0.65981 0.85617 0.03066 1.00000
  Rb3 Rb 0.45280 0.13126 0.71104 1.00000
  Rb4 Rb 0.13126 0.45280 0.21104 1.00000
  Zr1 Zr 0.29795 0.78366 0.63315 1.00000
  Zr2 Zr 0.78366 0.29795 0.13315 1.00000
  Si1 Si 0.51998 0.44172 0.47032 1.00000
  Si2 Si 0.44172 0.51998 0.97032 1.00000
  Si3 Si 0.61036 0.00942 0.29348 1.00000
  Si4 Si 0.00942 0.61036 0.79348 1.00000
  Si5 Si 0.33444 0.16594 0.47447 1.00000
  Si6 Si 0.16594 0.33444 0.97447 1.00000
  Si7 Si 0.49582 0.67068 0.27530 1.00000
  Si8 Si 0.67068 0.49582 0.77530 1.00000
  Si9 Si 0.08605 0.97758 0.97882 1.00000
  Si10 Si 0.97758 0.08605 0.47882 1.00000
  Si11 Si 0.03439 0.93299 0.29692 1.00000
  Si12 Si 0.93299 0.03439 0.79692 1.00000
  O1 O 0.00203 0.39744 0.06078 1.00000
  O2 O 0.39744 0.00203 0.56078 1.00000
  O3 O 0.64843 0.56387 0.19304 1.00000
  O4 O 0.56387 0.64843 0.69304 1.00000
  O5 O 0.99214 0.13558 0.22704 1.00000
  O6 O 0.13558 0.99214 0.72704 1.00000
  O7 O 0.59883 0.46745 0.03547 1.00000
  O8 O 0.46745 0.59883 0.53547 1.00000
  O9 O 0.73007 0.23246 0.49329 1.00000
  O10 O 0.23246 0.73007 0.99329 1.00000
  O11 O 0.58006 0.19855 0.21627 1.00000
  O12 O 0.19855 0.58006 0.71627 1.00000
  O13 O 0.85699 0.85631 0.30298 1.00000
  O14 O 0.85631 0.85699 0.80298 1.00000
  O15 O 0.32948 0.38128 0.48489 1.00000
  O16 O 0.38128 0.32948 0.98489 1.00000
  O17 O 0.49940 0.08276 0.38883 1.00000
  O18 O 0.08276 0.49940 0.88883 1.00000
  O19 O 0.92078 0.04164 0.06489 1.00000
  O20 O 0.04164 0.92078 0.56489 1.00000
  O21 O 0.73247 0.25435 0.77149 1.00000
  O22 O 0.25435 0.73247 0.27149 1.00000
  O23 O 0.52635 0.56400 0.86753 1.00000
  O24 O 0.56400 0.52635 0.36753 1.00000
  O25 O 0.96511 0.03361 0.89558 1.00000
  O26 O 0.03361 0.96511 0.39558 1.00000
  O27 O 0.09958 0.22967 0.45721 1.00000
  O28 O 0.22967 0.09958 0.95721 1.00000
  O29 O 0.88469 0.50457 0.77203 1.00000
  O30 O 0.50457 0.88469 0.27203 1.00000
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