RbYbS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9369 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

RbYbS2

MP-ID

mp-9369

Elements

Sites

Density

5.0984

g/cm³

Volume

105.08

Å³

Cell a

7.9733

Cell b

7.9733

Cell c

7.9733

α Angle

28.96

β Angle

28.96

γ Angle

28.96

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.59	7.6338	37.3	(1,1,1)
23.31	3.8169	27.2	(2,2,2)
26.10	3.4141	7.9	(1,0,0)
26.97	3.3057	48.4	(1,1,0)
30.23	2.9567	100.0	(2,1,1)
32.47	2.7571	1.6	(2,2,1)
37.89	2.3748	9.9	(3,2,2)
40.95	2.2037	24.6	(3,2,3)
40.95	2.2037	12.3	(3,3,2)
45.50	1.9934	33.1	(1,0,-1)
47.12	1.9287	7.0	(2,1,0)
47.65	1.9085	16.1	(4,3,3)
47.65	1.9085	6.4	(4,4,4)
51.24	1.7829	4.9	(4,4,3)
51.74	1.7670	20.0	(3,2,1)
53.21	1.7215	1.3	(1,1,-1)
53.69	1.7071	7.8	(2,0,0)
55.60	1.6529	11.5	(2,0,2)
55.60	1.6529	5.7	(2,2,0)
60.65	1.5268	1.6	(3,1,3)
62.86	1.4783	3.4	(2,2,4)
62.86	1.4783	6.9	(4,2,2)
62.86	1.4783	9.0	(5,5,4)
68.00	1.3786	5.6	(4,4,2)

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Energy Properties

Formation Energy/atom

-2.13239

eV/atom

Energy/atom

-18.76447

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7645

eV/atom

Volume/atom

26.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

35.867%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8160

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (5)

aaadmqow aaadswfd aaaeuque aaafcayx aaahazvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9369

Reference Citation

The crystal structure and related material properties of RbYbS2 were obtained from the Materials Project database (MP-ID: mp-9369, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_RbYbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97328503
_cell_length_b   7.97328503
_cell_length_c   7.97328543
_cell_angle_alpha   28.95648876
_cell_angle_beta   28.95648876
_cell_angle_gamma   28.95648927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbYbS2
_chemical_formula_sum   'Rb1 Yb1 S2'
_cell_volume   105.08223229
_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
  Yb  Yb1  1  0.50000000  0.50000000  0.50000000  1.0
  S  S2  1  0.77023204  0.77023204  0.77023204  1.0
  S  S3  1  0.22976796  0.22976796  0.22976796  1.0

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