Navigation

HEAS Data Platform · Materials Science Database

Rb2Ti(NiS2)2

Alexandria ALEX

Alex-ID: agm004557461 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ti(NiS2)2
Alex-ID
agm004557461
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.56
ų
Cell a
3.6531
Å
Cell b
7.7528
Å
Cell c
7.0174
Å
α angle
106.35
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ti(NiS2)2
Rb
2.00 · 22.2%
Ti
1.00 · 11.1%
Ni
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-1.2310
eV/atom
Corrected total energy
-48.9870
eV
Raw total energy
-46.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.3754
Total magnetisation
0.6177
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

Rb2TiS3 Ni3S2 Ni

Computed at

2022-06-19 21:57:53.715120

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: agm004557461).

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 agm004557461
data_agm004557461
_cell_length_a     3.65308
_cell_length_b     7.75277
_cell_length_c     7.01737
_cell_angle_alpha  106.34751
_cell_angle_beta   105.08719
_cell_angle_gamma  90.00000
_cell_volume       183.55798
_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 0.13491 0.55786 0.26982 1.00000
  Rb2 Rb 0.86509 0.44214 0.73018 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.67969 0.98891 0.35939 1.00000
  Ni2 Ni 0.32031 0.01109 0.64061 1.00000
  S1 S 0.19204 0.15766 0.38408 1.00000
  S2 S 0.80796 0.84234 0.61592 1.00000
  S3 S 0.51871 0.79057 0.03742 1.00000
  S4 S 0.48129 0.20943 0.96258 1.00000
Get direct link