Basic Information
Formula
CsYbS2
MP-ID
mp-9090
Elements
3
Sites
4
Density
5.4903
g/cm³
Volume
111.93
ų
Cell a
8.3720
Å
Cell b
8.3720
Å
Cell c
8.3720
Å
α Angle
27.70
°
β Angle
27.70
°
γ Angle
27.70
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 11.00 | 8.0458 | 19.7 | (1,1,1) |
| 22.10 | 4.0229 | 53.8 | (2,2,2) |
| 25.93 | 3.4356 | 1.4 | (1,0,0) |
| 26.72 | 3.3358 | 84.7 | (1,1,0) |
| 29.69 | 3.0088 | 100.0 | (2,1,1) |
| 29.69 | 3.0088 | 50.0 | (1,1,2) |
| 36.74 | 2.4463 | 4.3 | (3,2,2) |
| 36.74 | 2.4463 | 2.1 | (2,2,3) |
| 39.58 | 2.2771 | 19.0 | (3,3,2) |
| 39.58 | 2.2771 | 37.9 | (3,2,3) |
| 45.07 | 2.0115 | 10.2 | (4,4,4) |
| 45.25 | 2.0040 | 48.9 | (1,0,-1) |
| 45.79 | 1.9817 | 20.8 | (4,3,3) |
| 45.79 | 1.9817 | 10.4 | (3,3,4) |
| 46.71 | 1.9446 | 2.2 | (2,1,0) |
| 46.71 | 1.9446 | 1.1 | (1,0,2) |
| 49.12 | 1.8548 | 3.2 | (4,4,3) |
| 50.91 | 1.7937 | 36.0 | (3,2,1) |
| 53.33 | 1.7178 | 8.9 | (2,0,0) |
| 53.33 | 1.7178 | 4.4 | (0,0,2) |
| 55.06 | 1.6679 | 25.6 | (2,2,0) |
| 59.90 | 1.5441 | 17.6 | (5,5,4) |
| 61.65 | 1.5044 | 15.4 | (4,2,2) |
| 65.78 | 1.4197 | 13.4 | (5,4,3) |
Energy Properties
Formation Energy/atom
-2.10695
eV/atom
Energy/atom
-21.53342
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5334
eV/atom
Volume/atom
27.98
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.348%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8248
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9090
Reference Citation
The crystal structure and related material properties of CsYbS2 were obtained from the Materials Project database (MP-ID: mp-9090, 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_CsYbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37197034
_cell_length_b 8.37197034
_cell_length_c 8.37196987
_cell_angle_alpha 27.69833682
_cell_angle_beta 27.69833682
_cell_angle_gamma 27.69833680
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbS2
_chemical_formula_sum 'Cs1 Yb1 S2'
_cell_volume 111.92944829
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.77381183 0.77381183 0.77381183 1.0
S S3 1 0.22618817 0.22618817 0.22618817 1.0
