Basic Information
Formula
RbSnS2
MP-ID
mp-999267
Elements
3
Sites
4
Density
4.0083
g/cm³
Volume
111.15
ų
Cell a
8.0535
Å
Cell b
8.0535
Å
Cell c
8.0535
Å
α Angle
29.36
°
β Angle
29.36
°
γ Angle
29.36
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.49 | 7.7009 | 22.1 | (1,1,1) |
| 23.10 | 3.8504 | 31.2 | (2,2,2) |
| 25.49 | 3.4949 | 1.9 | (1,0,0) |
| 26.36 | 3.3808 | 55.5 | (1,1,0) |
| 29.63 | 3.0154 | 50.0 | (1,1,2) |
| 29.63 | 3.0154 | 100.0 | (2,1,1) |
| 37.27 | 2.4126 | 8.1 | (3,2,2) |
| 40.33 | 2.2366 | 18.0 | (3,3,2) |
| 40.33 | 2.2366 | 36.1 | (3,2,3) |
| 44.38 | 2.0413 | 50.8 | (1,0,-1) |
| 46.00 | 1.9731 | 4.4 | (2,1,0) |
| 46.98 | 1.9340 | 13.6 | (4,3,3) |
| 46.98 | 1.9340 | 6.8 | (3,3,4) |
| 47.21 | 1.9252 | 8.9 | (4,4,4) |
| 50.55 | 1.8057 | 4.5 | (4,4,3) |
| 50.61 | 1.8035 | 24.8 | (3,2,1) |
| 52.36 | 1.7474 | 9.4 | (2,0,0) |
| 54.27 | 1.6904 | 26.3 | (2,2,0) |
| 59.30 | 1.5583 | 2.1 | (3,3,1) |
| 61.50 | 1.5077 | 15.5 | (4,2,2) |
| 62.07 | 1.4953 | 12.1 | (5,5,4) |
| 66.61 | 1.4039 | 7.4 | (4,4,2) |
| 66.79 | 1.4006 | 6.4 | (5,4,3) |
| 66.79 | 1.4006 | 12.8 | (5,3,4) |
Energy Properties
Formation Energy/atom
-0.91633
eV/atom
Energy/atom
-4.23256
eV/atom
Energy above Hull
0.1171
eV/atom
Uncorrected Energy
-3.9811
eV/atom
Volume/atom
27.79
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2418
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.391
Family
S-rich Multi-Component
Matrix Element
S · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999267
Reference Citation
The crystal structure and related material properties of RbSnS2 were obtained from the Materials Project database (MP-ID: mp-999267, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_RbSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05351405
_cell_length_b 8.05351405
_cell_length_c 8.05351389
_cell_angle_alpha 29.36496130
_cell_angle_beta 29.36496130
_cell_angle_gamma 29.36495902
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnS2
_chemical_formula_sum 'Rb1 Sn1 S2'
_cell_volume 111.15464768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.76939300 0.76939300 0.76939300 1.0
S S3 1 0.23060700 0.23060700 0.23060700 1.0
