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RbHfTlS3

Alexandria ALEX

Alex-ID: agm063748799 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbHfTlS3
Alex-ID
agm063748799
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
341.41
ų
Cell a
8.3424
Å
Cell b
3.8287
Å
Cell c
10.7653
Å
α angle
90.00
°
β angle
83.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHfTlS3
Rb
2.00 · 16.7%
Hf
2.00 · 16.7%
Tl
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.5761
eV/atom
Corrected total energy
-70.2526
eV
Raw total energy
-66.2719
eV

Electronic Structure

Indirect band gap
1.5811
eV
Direct band gap
1.6112
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_61_spg11

Decomposition

Rb2HfS3 Hf(TlS)4 Rb4Hf3S14 Rb(HfS2)4

Computed at

2025-03-02 04:13:12

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: agm063748799).

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 agm063748799
data_agm063748799
_cell_length_a     8.34239
_cell_length_b     3.82866
_cell_length_c     10.76531
_cell_angle_alpha  90.00000
_cell_angle_beta   83.17239
_cell_angle_gamma  90.00000
_cell_volume       341.40746
_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 0.59734 0.25000 0.83025 1.00000
  Rb2 Rb 0.40266 0.75000 0.16975 1.00000
  Hf1 Hf 0.90763 0.25000 0.15586 1.00000
  Hf2 Hf 0.09237 0.75000 0.84414 1.00000
  Tl1 Tl 0.24523 0.25000 0.53259 1.00000
  Tl2 Tl 0.75477 0.75000 0.46741 1.00000
  S1 S 0.02750 0.75000 0.27208 1.00000
  S2 S 0.97250 0.25000 0.72792 1.00000
  S3 S 0.65159 0.25000 0.29035 1.00000
  S4 S 0.34841 0.75000 0.70965 1.00000
  S5 S 0.81946 0.75000 0.00959 1.00000
  S6 S 0.18054 0.25000 0.99041 1.00000
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