Rb5NaS4(ClO6)2

Alexandria ALEX

Alex-ID: agm010899608 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula

Rb5NaS4(ClO6)2

Alex-ID

agm010899608

Elements

Sites

Space group

P4/mnc (#128)

Crystal system

tetragonal

Volume

972.43

Å³

Cell a

8.9321

Cell b

8.9321

Cell c

12.1886

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5NaS4(ClO6)2

10.00 · 20.8%

2.00 · 4.2%

8.00 · 16.7%

4.00 · 8.3%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0012

eV/atom

Formation energy

-2.2097

eV/atom

Corrected total energy

-275.4125

Raw total energy

-253.2498

Electronic Structure

Indirect band gap

5.1724

Direct band gap

5.2207

DOS at Fermi level

0.0000

Total magnetisation

0.4049

μB

Additional Information

Prototype ID

AB2C4D5E12_2_spg128

Decomposition

Na2SO4 S8O Rb2SO4 Rb2S2O7 RbCl

Computed at

2024-12-08 22:43:31

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: agm010899608).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010899608
data_agm010899608
_cell_length_a     8.93206
_cell_length_b     8.93206
_cell_length_c     12.18862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       972.42813
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.81239 0.68761 0.25000 1.00000
  Rb4 Rb 0.18761 0.31239 0.25000 1.00000
  Rb5 Rb 0.68761 0.18761 0.75000 1.00000
  Rb6 Rb 0.31239 0.81239 0.75000 1.00000
  Rb7 Rb 0.68761 0.18761 0.25000 1.00000
  Rb8 Rb 0.31239 0.81239 0.25000 1.00000
  Rb9 Rb 0.18761 0.31239 0.75000 1.00000
  Rb10 Rb 0.81239 0.68761 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  S1 S 0.57429 0.90167 0.50000 1.00000
  S2 S 0.42571 0.09833 0.50000 1.00000
  S3 S 0.92571 0.40167 0.00000 1.00000
  S4 S 0.07429 0.59833 0.00000 1.00000
  S5 S 0.90167 0.42571 0.50000 1.00000
  S6 S 0.09833 0.57429 0.50000 1.00000
  S7 S 0.40167 0.07429 0.00000 1.00000
  S8 S 0.59833 0.92571 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.26969 1.00000
  Cl2 Cl 0.00000 0.00000 0.76969 1.00000
  Cl3 Cl 0.50000 0.50000 0.73031 1.00000
  Cl4 Cl 0.00000 0.00000 0.23031 1.00000
  O1 O 0.77387 0.52930 0.50000 1.00000
  O2 O 0.22613 0.47070 0.50000 1.00000
  O3 O 0.72613 0.02930 0.00000 1.00000
  O4 O 0.27387 0.97070 0.00000 1.00000
  O5 O 0.52930 0.22613 0.50000 1.00000
  O6 O 0.47070 0.77387 0.50000 1.00000
  O7 O 0.02930 0.27387 0.00000 1.00000
  O8 O 0.97070 0.72613 0.00000 1.00000
  O9 O 0.08327 0.66378 0.39900 1.00000
  O10 O 0.91673 0.33622 0.39900 1.00000
  O11 O 0.41673 0.16378 0.89900 1.00000
  O12 O 0.58327 0.83622 0.89900 1.00000
  O13 O 0.66378 0.91673 0.39900 1.00000
  O14 O 0.33622 0.08327 0.39900 1.00000
  O15 O 0.16378 0.58327 0.89900 1.00000
  O16 O 0.83622 0.41673 0.89900 1.00000
  O17 O 0.91673 0.33622 0.60100 1.00000
  O18 O 0.08327 0.66378 0.60100 1.00000
  O19 O 0.58327 0.83622 0.10100 1.00000
  O20 O 0.41673 0.16378 0.10100 1.00000
  O21 O 0.33622 0.08327 0.60100 1.00000
  O22 O 0.66378 0.91673 0.60100 1.00000
  O23 O 0.83622 0.41673 0.10100 1.00000
  O24 O 0.16378 0.58327 0.10100 1.00000

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