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Rb4B2S4O17

Alexandria ALEX

Alex-ID: agm005265546 · Space group: Pnna (#52)

Alexandria Database API

Basic Information

Formula
Rb4B2S4O17
Alex-ID
agm005265546
Elements
4
Sites
108
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
1,858.22
ų
Cell a
8.3200
Å
Cell b
10.8188
Å
Cell c
20.6441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4B2S4O17
Rb
16.00 · 14.8%
B
8.00 · 7.4%
S
16.00 · 14.8%
O
68.00 · 63.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3543
eV/atom
Corrected total energy
-726.3583
eV
Raw total energy
-667.9872
eV

Electronic Structure

Indirect band gap
5.1224
eV
Direct band gap
5.1224
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3848
μB

Additional Information

Prototype ID

A2B4C4D17_1_spg52

Decomposition

Rb4B2S4O17

Computed at

2023-04-27 23:01:38.180802

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: agm005265546).

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 agm005265546
data_agm005265546
_cell_length_a     8.32001
_cell_length_b     10.81876
_cell_length_c     20.64407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1858.21836
_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 0.75000 0.00000 0.96340 1.00000
  Rb2 Rb 0.75000 0.50000 0.53660 1.00000
  Rb3 Rb 0.25000 0.00000 0.03660 1.00000
  Rb4 Rb 0.25000 0.50000 0.46340 1.00000
  Rb5 Rb 0.49326 0.62533 0.90776 1.00000
  Rb6 Rb 0.00674 0.37467 0.90776 1.00000
  Rb7 Rb 0.49326 0.87467 0.59224 1.00000
  Rb8 Rb 0.00674 0.12533 0.59224 1.00000
  Rb9 Rb 0.50674 0.37467 0.09224 1.00000
  Rb10 Rb 0.99326 0.62533 0.09224 1.00000
  Rb11 Rb 0.50674 0.12533 0.40776 1.00000
  Rb12 Rb 0.99326 0.87467 0.40776 1.00000
  Rb13 Rb 0.66335 0.25000 0.75000 1.00000
  Rb14 Rb 0.83665 0.75000 0.75000 1.00000
  Rb15 Rb 0.33665 0.75000 0.25000 1.00000
  Rb16 Rb 0.16335 0.25000 0.25000 1.00000
  B1 B 0.19919 0.89769 0.85219 1.00000
  B2 B 0.30081 0.10231 0.85219 1.00000
  B3 B 0.19919 0.60231 0.64781 1.00000
  B4 B 0.30081 0.39769 0.64781 1.00000
  B5 B 0.80081 0.10231 0.14781 1.00000
  B6 B 0.69919 0.89769 0.14781 1.00000
  B7 B 0.80081 0.39769 0.35219 1.00000
  B8 B 0.69919 0.60231 0.35219 1.00000
  S1 S 0.45592 0.27443 0.92886 1.00000
  S2 S 0.04408 0.72557 0.92886 1.00000
  S3 S 0.45592 0.22557 0.57114 1.00000
  S4 S 0.04408 0.77443 0.57114 1.00000
  S5 S 0.54408 0.72557 0.07114 1.00000
  S6 S 0.95592 0.27443 0.07114 1.00000
  S7 S 0.54408 0.77443 0.42886 1.00000
  S8 S 0.95592 0.22557 0.42886 1.00000
  S9 S 0.48803 0.93367 0.79715 1.00000
  S10 S 0.01197 0.06633 0.79715 1.00000
  S11 S 0.48803 0.56633 0.70285 1.00000
  S12 S 0.01197 0.43367 0.70285 1.00000
  S13 S 0.51197 0.06633 0.20285 1.00000
  S14 S 0.98803 0.93367 0.20285 1.00000
  S15 S 0.51197 0.43367 0.29715 1.00000
  S16 S 0.98803 0.56633 0.29715 1.00000
  O1 O 0.75000 0.00000 0.10961 1.00000
  O2 O 0.75000 0.50000 0.39039 1.00000
  O3 O 0.25000 0.00000 0.89039 1.00000
  O4 O 0.25000 0.50000 0.60961 1.00000
  O5 O 0.18577 0.77859 0.88361 1.00000
  O6 O 0.31423 0.22141 0.88361 1.00000
  O7 O 0.18577 0.72141 0.61639 1.00000
  O8 O 0.31423 0.27859 0.61639 1.00000
  O9 O 0.81423 0.22141 0.11639 1.00000
  O10 O 0.68577 0.77859 0.11639 1.00000
  O11 O 0.81423 0.27859 0.38361 1.00000
  O12 O 0.68577 0.72141 0.38361 1.00000
  O13 O 0.45778 0.07127 0.81679 1.00000
  O14 O 0.04222 0.92873 0.81679 1.00000
  O15 O 0.45778 0.42873 0.68321 1.00000
  O16 O 0.04222 0.57127 0.68321 1.00000
  O17 O 0.54222 0.92873 0.18321 1.00000
  O18 O 0.95778 0.07127 0.18321 1.00000
  O19 O 0.54222 0.57127 0.31679 1.00000
  O20 O 0.95778 0.42873 0.31679 1.00000
  O21 O 0.32011 0.87408 0.79604 1.00000
  O22 O 0.17989 0.12592 0.79604 1.00000
  O23 O 0.32011 0.62592 0.70396 1.00000
  O24 O 0.17989 0.37408 0.70396 1.00000
  O25 O 0.67989 0.12592 0.20396 1.00000
  O26 O 0.82011 0.87408 0.20396 1.00000
  O27 O 0.67989 0.37408 0.29604 1.00000
  O28 O 0.82011 0.62592 0.29604 1.00000
  O29 O 0.61978 0.61520 0.04325 1.00000
  O30 O 0.88022 0.38480 0.04325 1.00000
  O31 O 0.61978 0.88480 0.45675 1.00000
  O32 O 0.88022 0.11520 0.45675 1.00000
  O33 O 0.38022 0.38480 0.95675 1.00000
  O34 O 0.11978 0.61520 0.95675 1.00000
  O35 O 0.38022 0.11520 0.54325 1.00000
  O36 O 0.11978 0.88480 0.54325 1.00000
  O37 O 0.50912 0.82100 0.02239 1.00000
  O38 O 0.99088 0.17900 0.02239 1.00000
  O39 O 0.50912 0.67900 0.47761 1.00000
  O40 O 0.99088 0.32100 0.47761 1.00000
  O41 O 0.49088 0.17900 0.97761 1.00000
  O42 O 0.00912 0.82100 0.97761 1.00000
  O43 O 0.49088 0.32100 0.52239 1.00000
  O44 O 0.00912 0.67900 0.52239 1.00000
  O45 O 0.59243 0.30282 0.88668 1.00000
  O46 O 0.90757 0.69718 0.88668 1.00000
  O47 O 0.59243 0.19718 0.61332 1.00000
  O48 O 0.90757 0.80282 0.61332 1.00000
  O49 O 0.40757 0.69718 0.11332 1.00000
  O50 O 0.09243 0.30282 0.11332 1.00000
  O51 O 0.40757 0.80282 0.38668 1.00000
  O52 O 0.09243 0.19718 0.38668 1.00000
  O53 O 0.58942 0.87533 0.84569 1.00000
  O54 O 0.91058 0.12467 0.84569 1.00000
  O55 O 0.58942 0.62467 0.65431 1.00000
  O56 O 0.91058 0.37533 0.65431 1.00000
  O57 O 0.41058 0.12467 0.15431 1.00000
  O58 O 0.08942 0.87533 0.15431 1.00000
  O59 O 0.41058 0.37533 0.34569 1.00000
  O60 O 0.08942 0.62467 0.34569 1.00000
  O61 O 0.55206 0.56731 0.76803 1.00000
  O62 O 0.94794 0.43269 0.76803 1.00000
  O63 O 0.55206 0.93269 0.73197 1.00000
  O64 O 0.94794 0.06731 0.73197 1.00000
  O65 O 0.44794 0.43269 0.23197 1.00000
  O66 O 0.05206 0.56731 0.23197 1.00000
  O67 O 0.44794 0.06731 0.26803 1.00000
  O68 O 0.05206 0.93269 0.26803 1.00000
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