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Sr2Cu3(SO)2

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-7112 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Cu3(SO)2
MP-ID
mp-7112
Elements
4
Sites
9
Density
5.3817
g/cm³
Volume
142.55
ų
Cell a
9.6190
Å
Cell b
9.6190
Å
Cell c
9.6190
Å
α Angle
156.40
°
β Angle
156.40
°
γ Angle
33.63
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.28 4.6039 12.8 (2,2,-2)
23.11 3.8479 6.6 (1,0,0)
26.91 3.3126 1.8 (2,1,-1)
29.09 3.0693 8.2 (3,3,-3)
32.17 2.7823 13.1 (0,0,1)
33.32 2.6889 100.0 (3,2,-2)
33.65 2.6633 51.5 (1,1,0)
37.78 2.3812 50.6 (2,2,-1)
39.13 2.3020 5.8 (4,4,-4)
41.28 2.1870 24.8 (4,3,-3)
43.92 2.0614 2.7 (3,3,-2)
46.14 1.9674 55.0 (1,-1,1)
49.50 1.8416 1.2 (5,5,-5)
50.26 1.8154 1.8 (5,4,-4)
50.45 1.8091 3.4 (3,1,-1)
51.53 1.7736 9.3 (4,4,-3)
52.22 1.7517 1.8 (1,0,1)
55.48 1.6563 6.1 (4,2,-2)
58.10 1.5878 38.0 (3,2,-1)
60.27 1.5357 22.8 (5,5,-4)
60.31 1.5346 9.6 (6,6,-6)
62.06 1.4956 5.1 (5,3,-3)
63.62 1.4626 13.1 (4,3,-2)
67.31 1.3911 16.5 (0,0,2)
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Energy Properties

Formation Energy/atom
-1.58997
eV/atom
Energy/atom
-5.35144
eV/atom
Energy above Hull
0.1020
eV/atom
Uncorrected Energy
-5.0870
eV/atom
Volume/atom
15.84
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
63.770
GPa
GVRH
41.762
GPa
Young's Modulus E
102.837
GPa
Poisson Ratio ν
0.231
Pugh Ratio K/G
1.527
Vickers Hardness Est.
7.817
GPa
Ductility
Ductile
Anisotropy
0.450
Lame λ
35.929
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3689
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3812
J/mol·K
Ω Parameter
1.3697
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.857%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8664
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.519
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9875
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4500
Homogeneous Poisson ν
0.2310
Debye Temperature
446.0
K
Sound Velocity
3,086.0
m/s
Homogeneity
0.2310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7112
Reference Citation

The crystal structure and related material properties of Sr2Cu3(SO)2 were obtained from the Materials Project database (MP-ID: mp-7112, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sr2Cu3(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61901650
_cell_length_b   9.61901650
_cell_length_c   9.61901650
_cell_angle_alpha   156.39634766
_cell_angle_beta   156.39634766
_cell_angle_gamma   33.62554674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Cu3(SO)2
_chemical_formula_sum   'Sr2 Cu3 S2 O2'
_cell_volume   142.55485815
_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  0.59176000  0.59176000  0.00000000  1.0
  Sr  Sr1  1  0.40824000  0.40824000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu4  1  0.75000000  0.25000000  0.50000000  1.0
  S  S5  1  0.17411600  0.17411600  0.00000000  1.0
  S  S6  1  0.82588400  0.82588400  0.00000000  1.0
  O  O7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.50000000  0.00000000  0.50000000  1.0
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