LuU2S3O2

High-Entropy Materials HEA

MP-ID: mp-1025410 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LuU2S3O2

MP-ID

mp-1025410

Elements

Sites

Density

8.6362

g/cm³

Volume

149.83

Å³

Cell a

10.8262

Cell b

10.8262

Cell c

10.8262

α Angle

159.90

β Angle

159.90

γ Angle

28.58

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
8.43	10.4912	24.1	(1,1,-1)
16.90	5.2456	6.6	(2,2,-2)
25.47	3.4971	29.3	(3,3,-3)
26.81	3.3248	100.0	(2,1,-1)
31.87	2.8082	24.1	(3,2,-2)
33.54	2.6722	51.8	(0,0,1)
34.19	2.6228	1.1	(4,4,-4)
34.64	2.5895	1.1	(1,1,0)
37.78	2.3810	1.1	(2,2,-1)
38.33	2.3484	16.1	(4,3,-3)
42.58	2.1233	38.6	(3,3,-2)
43.11	2.0982	5.4	(5,5,-5)
45.73	1.9842	14.8	(5,4,-4)
48.16	1.8895	22.4	(1,-1,1)
48.64	1.8718	3.7	(4,4,-3)
48.98	1.8596	1.5	(2,0,0)
51.40	1.7777	1.4	(3,1,-1)
53.84	1.7029	7.0	(6,5,-5)
55.26	1.6624	14.7	(4,2,-2)
55.70	1.6503	13.1	(5,5,-4)
55.98	1.6428	28.5	(2,1,0)
58.91	1.5677	8.4	(3,2,-1)
60.38	1.5331	1.2	(5,3,-3)
62.58	1.4843	9.1	(7,6,-6)

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Energy Properties

Formation Energy/atom

-2.69129

eV/atom

Energy/atom

-8.86787

eV/atom

Energy above Hull

0.0406

eV/atom

Uncorrected Energy

-8.5075

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8476

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032360

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8352

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadchgl aaadvqrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025410

Reference Citation

The crystal structure and related material properties of LuU2S3O2 were obtained from the Materials Project database (MP-ID: mp-1025410, 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_LuU2S3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82616839
_cell_length_b   10.82616839
_cell_length_c   10.82616839
_cell_angle_alpha   159.89714897
_cell_angle_beta   159.89714897
_cell_angle_gamma   28.57948690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuU2S3O2
_chemical_formula_sum   'Lu1 U2 S3 O2'
_cell_volume   149.82530640
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  U  U1  1  0.31449000  0.31449000  0.00000000  1.0
  U  U2  1  0.68551000  0.68551000  0.00000000  1.0
  S  S3  1  0.12689600  0.12689600  0.00000000  1.0
  S  S4  1  0.87310400  0.87310400  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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