YbScCuS3

High-Entropy Materials HEA

MP-ID: mp-3252643 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YbScCuS3

MP-ID

mp-3252643

Elements

Sites

Density

5.6814

g/cm³

Volume

220.81

Å³

Cell a

6.3990

Cell b

6.3990

Cell c

9.7085

α Angle

90.00

β Angle

90.00

γ Angle

146.26

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.46	6.1236	7.9	(1,-1,0)
17.12	5.1794	3.7	(1,-1,1)
18.28	4.8542	60.6	(0,0,2)
23.39	3.8040	32.5	(1,-1,2)
26.71	3.3376	43.7	(1,0,1)
29.17	3.0618	21.4	(2,-2,0)
31.19	2.8677	2.6	(0,1,2)
31.19	2.8677	2.6	(1,0,2)
31.26	2.8612	3.6	(1,-1,3)
33.91	2.6435	100.0	(2,-1,1)
34.64	2.5897	32.2	(2,-2,2)
37.04	2.4271	31.4	(0,0,4)
37.59	2.3929	44.5	(1,0,3)
37.62	2.3909	32.6	(2,-1,2)
39.96	2.2564	1.0	(1,-1,4)
43.20	2.0944	34.5	(2,-1,3)
44.38	2.0412	1.4	(3,-3,0)
45.32	2.0009	12.4	(3,-2,1)
45.40	1.9975	1.8	(3,-3,1)
47.82	1.9020	20.2	(2,-2,4)
48.30	1.8844	3.4	(2,-3,2)
48.30	1.8844	3.4	(3,-2,2)
48.37	1.8816	14.9	(3,-3,2)
49.06	1.8571	20.3	(1,1,0)

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Energy Properties

Formation Energy/atom

-1.62470

eV/atom

Energy/atom

-15.43750

eV/atom

Energy above Hull

0.2517

eV/atom

Uncorrected Energy

-15.4375

eV/atom

Volume/atom

18.40

Å³

c/a Ratio

1.5172

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0660

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000300

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.2033

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6106

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.014

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252643

Reference Citation

The crystal structure and related material properties of YbScCuS3 were obtained from the Materials Project database (MP-ID: mp-3252643, 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_YbScCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39899779
_cell_length_b   6.39899810
_cell_length_c   9.70845869
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.25892450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbScCuS3
_chemical_formula_sum   'Yb2 Sc2 Cu2 S6'
_cell_volume   220.80654357
_cell_formula_units_Z   2
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
  Yb  Yb0  1  0.24481606  0.75518194  0.25000000  1.0
  Yb  Yb1  1  0.75518194  0.24481606  0.75000000  1.0
  Sc  Sc2  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc3  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.52496107  0.47503693  0.25000000  1.0
  Cu  Cu5  1  0.47503693  0.52496107  0.75000000  1.0
  S  S6  1  0.63895494  0.36104306  0.06532053  1.0
  S  S7  1  0.91414392  0.08585408  0.25000000  1.0
  S  S8  1  0.63895494  0.36104306  0.43468047  1.0
  S  S9  1  0.36104306  0.63895494  0.56532053  1.0
  S  S10  1  0.08585408  0.91414392  0.75000000  1.0
  S  S11  1  0.36104306  0.63895494  0.93467947  1.0

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