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Rb5HfS5

Alexandria ALEX

Alex-ID: agm003673377 · Space group: C2/m (#12)

Basic Information

Formula
Rb5HfS5
Alex-ID
agm003673377
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.08
ų
Cell a
6.1221
Å
Cell b
8.0849
Å
Cell c
8.8585
Å
α angle
107.79
°
β angle
90.00
°
γ angle
112.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5HfS5
Rb
5.00 · 45.5%
Hf
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-1.3558
eV/atom
Corrected total energy
-50.3426
eV
Raw total energy
-47.0253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.8371
Total magnetisation
1.1068
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Rb4HfS4 RbS

Computed at

2022-04-09 18:03:09.055017

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: agm003673377).

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 agm003673377
data_agm003673377
_cell_length_a     6.12208
_cell_length_b     8.08494
_cell_length_c     8.85854
_cell_angle_alpha  107.78803
_cell_angle_beta   90.00000
_cell_angle_gamma  112.24763
_cell_volume       383.08318
_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 0.69521 0.39042 0.30244 1.00000
  Rb2 Rb 0.67218 0.34436 0.84534 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.32782 0.65564 0.15466 1.00000
  Rb5 Rb 0.30479 0.60958 0.69756 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87619 0.75237 0.13357 1.00000
  S2 S 0.87047 0.74094 0.72849 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.12953 0.25906 0.27151 1.00000
  S5 S 0.12381 0.24763 0.86643 1.00000
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