Rb4Ba(NbS4)2

Alexandria ALEX

Alex-ID: agm020186952 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula

Rb4Ba(NbS4)2

Alex-ID

agm020186952

Elements

Sites

Space group

Ibam (#72)

Crystal system

orthorhombic

Volume

976.64

Å³

Cell a

12.0806

Cell b

12.0806

Cell c

9.5589

α angle

66.73

β angle

113.27

γ angle

128.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Ba(NbS4)2

8.00 · 26.7%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.6940

eV/atom

Corrected total energy

-168.7232

Raw total energy

-158.1078

Electronic Structure

Indirect band gap

2.3731

Direct band gap

2.3731

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D8_38_spg72

Decomposition

Rb4Ba(NbS4)2

Computed at

2025-03-24 12:52:11

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: agm020186952).

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 agm020186952
data_agm020186952
_cell_length_a     12.08060
_cell_length_b     12.08060
_cell_length_c     9.55889
_cell_angle_alpha  66.73438
_cell_angle_beta   113.26562
_cell_angle_gamma  128.85736
_cell_volume       976.64070
_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 0.99650 0.50364 0.74646 1.00000
  Rb2 Rb 0.50364 0.99650 0.25354 1.00000
  Rb3 Rb 0.42366 0.57634 0.29634 1.00000
  Rb4 Rb 0.57634 0.42366 0.70366 1.00000
  Rb5 Rb 0.00350 0.49636 0.25354 1.00000
  Rb6 Rb 0.92354 0.07646 0.55093 1.00000
  Rb7 Rb 0.07646 0.92354 0.44907 1.00000
  Rb8 Rb 0.49636 0.00350 0.74646 1.00000
  Ba1 Ba 0.25003 0.25003 0.00000 1.00000
  Ba2 Ba 0.74997 0.74997 0.00000 1.00000
  Nb1 Nb 0.86933 0.13067 0.07245 1.00000
  Nb2 Nb 0.13067 0.86933 0.92755 1.00000
  Nb3 Nb 0.63053 0.36947 0.33353 1.00000
  Nb4 Nb 0.36947 0.63053 0.66647 1.00000
  S1 S 0.76343 0.59523 0.38654 1.00000
  S2 S 0.24666 0.75334 0.01729 1.00000
  S3 S 0.10115 0.89885 0.13100 1.00000
  S4 S 0.59523 0.76343 0.61346 1.00000
  S5 S 0.90508 0.73626 0.78168 1.00000
  S6 S 0.25351 0.74649 0.52388 1.00000
  S7 S 0.75334 0.24666 0.98271 1.00000
  S8 S 0.40477 0.23657 0.38654 1.00000
  S9 S 0.74649 0.25351 0.47612 1.00000
  S10 S 0.09492 0.26374 0.21832 1.00000
  S11 S 0.89885 0.10115 0.86900 1.00000
  S12 S 0.73626 0.90508 0.21832 1.00000
  S13 S 0.26374 0.09492 0.78168 1.00000
  S14 S 0.39878 0.60122 0.92875 1.00000
  S15 S 0.23657 0.40477 0.61346 1.00000
  S16 S 0.60122 0.39878 0.07125 1.00000

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