Sr2UCu2S5

High-Entropy Materials HEA

MP-ID: mp-1078269 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sr2UCu2S5

MP-ID

mp-1078269

Elements

Sites

Density

5.2708

g/cm³

Volume

220.75

Å³

Cell a

6.8753

Cell b

6.8753

Cell c

9.3693

α Angle

64.78

β Angle

64.78

γ Angle

33.83

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.55	8.3891	36.1	(0,0,1)
14.01	6.3231	38.3	(1,1,1)
15.04	5.8898	58.3	(1,1,0)
19.78	4.4895	24.1	(1,1,2)
21.96	4.0469	20.2	(1,1,-1)
23.49	3.7878	11.8	(1,0,0)
24.36	3.6540	5.3	(1,0,1)
27.18	3.2805	57.7	(1,0,-1)
27.26	3.2709	39.3	(2,2,1)
28.23	3.1615	5.0	(2,2,2)
28.60	3.1214	3.2	(1,1,3)
29.42	3.0357	31.7	(1,0,2)
30.25	2.9549	38.6	(2,1,1)
30.35	2.9449	1.4	(2,2,0)
31.20	2.8664	21.5	(1,1,-2)
31.94	2.8022	1.6	(2,1,0)
32.01	2.7964	44.3	(0,0,3)
32.29	2.7723	100.0	(2,1,2)
32.91	2.7212	1.1	(2,2,3)
36.91	2.4354	46.3	(2,1,-1)
37.13	2.4215	31.7	(1,0,3)
37.53	2.3965	3.9	(2,1,3)
38.63	2.3308	3.8	(1,1,4)
40.17	2.2447	18.8	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.59593

eV/atom

Energy/atom

-5.95210

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.7006

eV/atom

Volume/atom

22.07

Å³

c/a Ratio

1.3627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.9414

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6551

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadczik aaadnauj aaadtaci aaaeuaes aaafsdmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078269

Reference Citation

The crystal structure and related material properties of Sr2UCu2S5 were obtained from the Materials Project database (MP-ID: mp-1078269, 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_Sr2UCu2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87533328
_cell_length_b   6.87533328
_cell_length_c   9.36927754
_cell_angle_alpha   64.78415419
_cell_angle_beta   64.78415419
_cell_angle_gamma   33.82523336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2UCu2S5
_chemical_formula_sum   'Sr2 U1 Cu2 S5'
_cell_volume   220.74745042
_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
  Sr  Sr0  1  0.17168900  0.17168900  0.29703900  1.0
  Sr  Sr1  1  0.82831100  0.82831100  0.70296100  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.56010600  0.56010600  0.69890600  1.0
  Cu  Cu4  1  0.43989400  0.43989400  0.30109400  1.0
  S  S5  1  0.15690900  0.15690900  0.69253700  1.0
  S  S6  1  0.84309100  0.84309100  0.30746300  1.0
  S  S7  1  0.38376200  0.38376200  0.93134200  1.0
  S  S8  1  0.61623800  0.61623800  0.06865800  1.0
  S  S9  1  0.50000000  0.50000000  0.50000000  1.0

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