YU2S3O2

High-Entropy Materials HEA

MP-ID: mp-1025436 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

YU2S3O2

MP-ID

mp-1025436

Elements

Sites

Density

7.4562

g/cm³

Volume

154.37

Å³

Cell a

10.9523

Cell b

10.9523

Cell c

10.9523

α Angle

159.95

β Angle

159.95

γ Angle

28.51

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
8.33	10.6151	92.9	(1,1,-1)
16.70	5.3076	3.3	(2,2,-2)
23.71	3.7534	3.4	(1,0,0)
25.17	3.5384	29.0	(3,3,-3)
26.55	3.3571	100.0	(2,1,-1)
31.53	2.8372	57.6	(3,2,-2)
33.22	2.6965	58.6	(0,0,1)
33.78	2.6538	4.0	(4,4,-4)
34.31	2.6135	7.8	(1,1,0)
37.90	2.3737	16.6	(4,3,-3)
42.13	2.1447	39.6	(3,3,-2)
42.58	2.1230	6.0	(5,5,-5)
45.20	2.0061	10.5	(5,4,-4)
47.70	1.9067	25.8	(1,-1,1)
48.11	1.8914	10.5	(4,4,-3)
48.51	1.8767	6.0	(2,0,0)
53.19	1.7220	15.1	(6,5,-5)
54.68	1.6785	14.4	(4,2,-2)
55.05	1.6681	15.0	(5,5,-4)
55.42	1.6580	28.6	(2,1,0)
58.31	1.5826	20.6	(3,2,-1)
59.72	1.5485	4.0	(5,3,-3)
61.80	1.5012	10.8	(7,6,-6)
62.48	1.4865	7.7	(4,3,-2)

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Energy Properties

Formation Energy/atom

-2.68454

eV/atom

Energy/atom

-9.10955

eV/atom

Energy above Hull

0.0175

eV/atom

Uncorrected Energy

-8.7492

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8232

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.4001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8433

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadvshr aaaebwqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025436

Reference Citation

The crystal structure and related material properties of YU2S3O2 were obtained from the Materials Project database (MP-ID: mp-1025436, 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_YU2S3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.95227676
_cell_length_b   10.95227676
_cell_length_c   10.95227676
_cell_angle_alpha   159.94805508
_cell_angle_beta   159.94805508
_cell_angle_gamma   28.50633954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YU2S3O2
_chemical_formula_sum   'Y1 U2 S3 O2'
_cell_volume   154.37069680
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  U  U1  1  0.31305000  0.31305000  0.00000000  1.0
  U  U2  1  0.68695000  0.68695000  0.00000000  1.0
  S  S3  1  0.12883000  0.12883000  0.00000000  1.0
  S  S4  1  0.87117000  0.87117000  0.00000000  1.0
  S  S5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.75000000  0.25000000  0.50000000  1.0
  O  O7  1  0.25000000  0.75000000  0.50000000  1.0

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