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Rb2Np2TiS6

Alexandria ALEX

Alex-ID: agm004580339 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Np2TiS6
Alex-ID
agm004580339
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.10
ų
Cell a
6.6923
Å
Cell b
6.6923
Å
Cell c
8.1973
Å
α angle
97.97
°
β angle
97.97
°
γ angle
119.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np2TiS6
Rb
2.00 · 18.2%
Np
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-1.7338
eV/atom
Corrected total energy
-79.5475
eV
Raw total energy
-75.5667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
21.3034
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2TiS3 Np2S3

Computed at

2022-06-25 02:43:26.141690

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: agm004580339).

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 agm004580339
data_agm004580339
_cell_length_a     6.69229
_cell_length_b     6.69229
_cell_length_c     8.19731
_cell_angle_alpha  97.97419
_cell_angle_beta   97.97419
_cell_angle_gamma  119.52290
_cell_volume       307.10164
_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 0.83112 0.16888 0.00000 1.00000
  Rb2 Rb 0.16888 0.83112 0.00000 1.00000
  Np1 Np 0.33360 0.66640 0.50000 1.00000
  Np2 Np 0.66640 0.33360 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75083 0.75083 0.68185 1.00000
  S2 S 0.06216 0.37534 0.68264 1.00000
  S3 S 0.24917 0.24917 0.31815 1.00000
  S4 S 0.37534 0.06216 0.68264 1.00000
  S5 S 0.93784 0.62466 0.31736 1.00000
  S6 S 0.62466 0.93784 0.31736 1.00000
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