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Rb14NaS

Alexandria ALEX

Alex-ID: agm005791573 · Space group: Amm2 (#38)

Basic Information

Formula
Rb14NaS
Alex-ID
agm005791573
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
1,238.52
ų
Cell a
9.7436
Å
Cell b
9.7436
Å
Cell c
13.4695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb14NaS
Rb
14.00 · 87.5%
Na
1.00 · 6.3%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.1738
eV/atom
Corrected total energy
-21.7732
eV
Raw total energy
-21.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_10_spg38

Decomposition

RbNaS Rb

Computed at

2023-07-19 00:38:10.002091

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: agm005791573).

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 agm005791573
data_agm005791573
_cell_length_a     9.74364
_cell_length_b     9.74364
_cell_length_c     13.46949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.41405
_cell_volume       1238.51975
_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 0.10056 0.89944 0.00000 1.00000
  Rb2 Rb 0.57053 0.42947 0.00000 1.00000
  Rb3 Rb 0.11998 0.39055 0.50000 1.00000
  Rb4 Rb 0.04522 0.37431 0.00000 1.00000
  Rb5 Rb 0.60945 0.88002 0.50000 1.00000
  Rb6 Rb 0.62569 0.95478 0.00000 1.00000
  Rb7 Rb 0.46601 0.18889 0.66457 1.00000
  Rb8 Rb 0.46601 0.18889 0.33543 1.00000
  Rb9 Rb 0.81111 0.53399 0.66457 1.00000
  Rb10 Rb 0.81111 0.53399 0.33543 1.00000
  Rb11 Rb 0.32984 0.67016 0.76006 1.00000
  Rb12 Rb 0.32984 0.67016 0.23994 1.00000
  Rb13 Rb 0.90780 0.09220 0.69520 1.00000
  Rb14 Rb 0.90780 0.09220 0.30480 1.00000
  Na1 Na 0.13814 0.86186 0.50000 1.00000
  S1 S 0.76091 0.23909 0.50000 1.00000
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