Navigation

HEAS Data Platform · Materials Science Database

Rb2NbHS4

Alexandria ALEX

Alex-ID: agm004869949 · Space group: C2 (#5)

Basic Information

Formula
Rb2NbHS4
Alex-ID
agm004869949
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
453.60
ų
Cell a
8.3060
Å
Cell b
8.3062
Å
Cell c
13.1443
Å
α angle
133.57
°
β angle
133.57
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbHS4
Rb
4.00 · 25.0%
Nb
2.00 · 12.5%
H
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-1.2077
eV/atom
Corrected total energy
-82.8324
eV
Raw total energy
-77.5247
eV

Electronic Structure

Indirect band gap
0.9283
eV
Direct band gap
0.9319
eV
DOS at Fermi level
-0.1441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_575_spg5

Decomposition

Rb3Nb2S11 NbHS2 H2S Rb3NbS4

Computed at

2023-03-28 19:29:33.524323

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: agm004869949).

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 agm004869949
data_agm004869949
_cell_length_a     8.30596
_cell_length_b     8.30620
_cell_length_c     13.14427
_cell_angle_alpha  133.56950
_cell_angle_beta   133.57160
_cell_angle_gamma  71.59038
_cell_volume       453.59787
_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 0.34530 0.93185 0.85851 1.00000
  Rb2 Rb 0.56831 0.15473 0.64157 1.00000
  Rb3 Rb 0.85926 0.84117 0.20724 1.00000
  Rb4 Rb 0.65878 0.64080 0.29273 1.00000
  Nb1 Nb 0.51158 0.56318 0.53734 1.00000
  Nb2 Nb 0.93682 0.98840 0.96266 1.00000
  H1 H 0.15967 0.47643 0.15039 1.00000
  H2 H 0.02366 0.34001 0.34965 1.00000
  S1 S 0.33348 0.87879 0.10090 1.00000
  S2 S 0.62132 0.16662 0.39906 1.00000
  S3 S 0.24606 0.76856 0.50713 1.00000
  S4 S 0.73139 0.25388 0.99286 1.00000
  S5 S 0.72008 0.66596 0.83385 1.00000
  S6 S 0.83402 0.77991 0.66615 1.00000
  S7 S 0.16643 0.21603 0.32976 1.00000
  S8 S 0.28383 0.33369 0.17022 1.00000
Get direct link