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RbNbPS6

Alexandria ALEX

Alex-ID: agm005098992 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbNbPS6
Alex-ID
agm005098992
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
251.05
ų
Cell a
6.1487
Å
Cell b
6.1487
Å
Cell c
7.6677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbPS6
Rb
1.00 · 11.1%
Nb
1.00 · 11.1%
P
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3205
eV/atom
Formation energy
-0.8776
eV/atom
Corrected total energy
-49.1106
eV
Raw total energy
-45.1299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.4660
Total magnetisation
0.0303
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

RbNb2PS10 Rb2Nb2P2S11 RbPS3

Computed at

2022-12-18 17:09:48.256129

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: agm005098992).

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 agm005098992
data_agm005098992
_cell_length_a     6.14866
_cell_length_b     6.14868
_cell_length_c     7.66766
_cell_angle_alpha  90.00242
_cell_angle_beta   89.99998
_cell_angle_gamma  59.99946
_cell_volume       251.04581
_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 0.99997 0.00001 0.00005 1.00000
  Nb1 Nb 0.66662 0.66667 0.50025 1.00000
  P1 P 0.33331 0.33334 0.49987 1.00000
  S1 S 0.02531 0.36384 0.32688 1.00000
  S2 S 0.36353 0.02546 0.67303 1.00000
  S3 S 0.61096 0.36356 0.67304 1.00000
  S4 S 0.02545 0.61098 0.67304 1.00000
  S5 S 0.36382 0.61085 0.32688 1.00000
  S6 S 0.61080 0.02535 0.32688 1.00000
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