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RbHf(TiS2)4

Alexandria ALEX

Alex-ID: agm061234643 · Space group: C2/m (#12)

Basic Information

Formula
RbHf(TiS2)4
Alex-ID
agm061234643
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.08
ų
Cell a
9.2511
Å
Cell b
9.2511
Å
Cell c
9.0047
Å
α angle
76.23
°
β angle
103.77
°
γ angle
158.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHf(TiS2)4
Rb
1.00 · 7.1%
Hf
1.00 · 7.1%
Ti
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.8495
eV/atom
Corrected total energy
-101.4132
eV
Raw total energy
-96.1055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
8.8941
Total magnetisation
1.3825
μB

Additional Information

Prototype ID

ABC4D8_44_spg12

Decomposition

Rb2HfS3 Rb(Ti3S4)3 Rb(TiS2)4 Rb(HfS2)4

Computed at

2024-12-20 16:17:59

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: agm061234643).

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 agm061234643
data_agm061234643
_cell_length_a     9.25106
_cell_length_b     9.25106
_cell_length_c     9.00471
_cell_angle_alpha  76.23372
_cell_angle_beta   103.76628
_cell_angle_gamma  158.24833
_cell_volume       277.07677
_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 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.29105 0.70895 0.64767 1.00000
  Ti2 Ti 0.70895 0.29105 0.35233 1.00000
  Ti3 Ti 0.33040 0.66960 0.00396 1.00000
  Ti4 Ti 0.66960 0.33040 0.99604 1.00000
  S1 S 0.16408 0.83592 0.49619 1.00000
  S2 S 0.83592 0.16408 0.50381 1.00000
  S3 S 0.24261 0.75739 0.17173 1.00000
  S4 S 0.75739 0.24261 0.82827 1.00000
  S5 S 0.09428 0.90572 0.83267 1.00000
  S6 S 0.90572 0.09428 0.16733 1.00000
  S7 S 0.42050 0.57950 0.83085 1.00000
  S8 S 0.57950 0.42050 0.16915 1.00000
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