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Sr2CuAg2(SO)2

High-Entropy Materials HEA

MP-ID: mp-1094045 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2CuAg2(SO)2
MP-ID
mp-1094045
Elements
5
Sites
9
Density
5.8024
g/cm³
Volume
157.59
ų
Cell a
10.1693
Å
Cell b
10.1693
Å
Cell c
10.1693
Å
α Angle
157.22
°
β Angle
157.22
°
γ Angle
32.44
°
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
9.06 9.7645 20.0 (1,1,-1)
18.17 4.8823 35.9 (2,2,-2)
22.60 3.9349 4.7 (1,0,0)
27.40 3.2548 21.4 (3,3,-3)
31.49 2.8407 1.6 (0,0,1)
31.96 2.8004 64.3 (3,2,-2)
32.84 2.7276 100.0 (1,1,0)
36.60 2.4553 82.0 (2,2,-1)
36.82 2.4411 12.3 (4,4,-4)
39.32 2.2915 41.2 (4,3,-3)
42.23 2.1402 10.5 (3,3,-2)
45.14 2.0087 64.0 (1,-1,1)
46.14 1.9675 1.7 (2,0,0)
49.04 1.8576 10.0 (3,1,-1)
49.21 1.8514 19.7 (4,4,-3)
51.05 1.7890 1.3 (1,0,1)
53.62 1.7094 14.2 (4,2,-2)
56.37 1.6322 24.3 (3,2,-1)
56.55 1.6274 14.6 (6,6,-6)
56.69 1.6239 2.4 (6,5,-5)
57.25 1.6093 20.3 (5,5,-4)
59.61 1.5511 10.6 (5,3,-3)
61.38 1.5105 21.0 (4,3,-2)
65.75 1.4203 19.5 (0,0,2)
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Energy Properties

Formation Energy/atom
-1.53635
eV/atom
Energy/atom
-5.01865
eV/atom
Energy above Hull
0.1556
eV/atom
Uncorrected Energy
-4.7542
eV/atom
Volume/atom
17.51
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
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.222
Element Family
Alkali-AlkEarth
Solute Fraction
0.778
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5811
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
13.1452
J/mol·K
Ω Parameter
1.1717
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.400%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8643
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.494
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9824
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1094045
Reference Citation

The crystal structure and related material properties of Sr2CuAg2(SO)2 were obtained from the Materials Project database (MP-ID: mp-1094045, 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_Sr2CuAg2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.16933475
_cell_length_b   10.16933475
_cell_length_c   10.16933475
_cell_angle_alpha   157.21597410
_cell_angle_beta   157.21597410
_cell_angle_gamma   32.44121030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuAg2(SO)2
_chemical_formula_sum   'Sr2 Cu1 Ag2 S2 O2'
_cell_volume   157.58739260
_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  0.58634000  0.58634000  0.00000000  1.0
  Sr  Sr1  1  0.41366000  0.41366000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag3  1  0.25000000  0.75000000  0.50000000  1.0
  Ag  Ag4  1  0.75000000  0.25000000  0.50000000  1.0
  S  S5  1  0.84275300  0.84275300  0.00000000  1.0
  S  S6  1  0.15724700  0.15724700  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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