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RbHf(AsS4)2

Alexandria ALEX

Alex-ID: agm004883085 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
RbHf(AsS4)2
Alex-ID
agm004883085
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
313.46
ų
Cell a
6.2618
Å
Cell b
6.2618
Å
Cell c
9.2309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHf(AsS4)2
Rb
1.00 · 8.3%
Hf
1.00 · 8.3%
As
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
-0.8694
eV/atom
Corrected total energy
-63.6727
eV
Raw total energy
-58.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2689
Total magnetisation
1.0749
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

RbS7 AsS2 Rb3As7S12 HfS3

Computed at

2023-01-06 20:56:27.545334

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: agm004883085).

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 agm004883085
data_agm004883085
_cell_length_a     6.26180
_cell_length_b     6.26180
_cell_length_c     9.23094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       313.45518
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  As1 As 0.66667 0.33333 0.27711 1.00000
  As2 As 0.33333 0.66667 0.72289 1.00000
  S1 S 0.33333 0.66667 0.95711 1.00000
  S2 S 0.32475 0.33633 0.33919 1.00000
  S3 S 0.66367 0.98842 0.33919 1.00000
  S4 S 0.66667 0.33333 0.04289 1.00000
  S5 S 0.33633 0.01158 0.66081 1.00000
  S6 S 0.67525 0.66367 0.66081 1.00000
  S7 S 0.98842 0.32475 0.66081 1.00000
  S8 S 0.01158 0.67525 0.33919 1.00000
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