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SrCu2O3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5938 · Space group: Cmmm (#65)

Basic Information

Formula
SrCu2O3
MP-ID
mp-5938
Elements
3
Sites
6
Density
5.5093
g/cm³
Volume
79.18
ų
Cell a
6.0611
Å
Cell b
6.0611
Å
Cell c
3.5099
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
142.11
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.46 5.7328 2.9 (1,-1,0)
23.91 3.7220 1.5 (1,0,0)
25.38 3.5099 25.2 (0,0,1)
29.85 2.9934 75.0 (1,-1,1)
32.66 2.7417 74.6 (2,-1,0)
35.14 2.5536 100.0 (1,0,1)
40.64 2.2201 33.1 (2,-2,1)
46.13 1.9676 33.2 (1,1,0)
47.59 1.9109 29.9 (3,-3,0)
52.12 1.7550 22.4 (0,0,2)
53.08 1.7254 26.0 (3,-2,1)
53.38 1.7163 4.7 (1,1,1)
54.69 1.6783 4.3 (3,-3,1)
55.92 1.6442 24.2 (2,0,1)
62.88 1.4781 23.5 (2,-1,2)
63.14 1.4725 17.2 (3,-1,1)
67.44 1.3888 15.6 (4,-3,1)
68.44 1.3708 18.1 (4,-2,0)
71.04 1.3269 5.5 (4,-4,1)
72.12 1.3097 15.4 (1,1,2)
73.23 1.2926 14.6 (3,-3,2)
74.28 1.2769 2.5 (4,-2,1)
76.83 1.2407 6.6 (3,0,0)
78.25 1.2217 9.0 (2,1,1)
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Energy Properties

Formation Energy/atom
-1.68251
eV/atom
Energy/atom
-5.80496
eV/atom
Energy above Hull
0.0169
eV/atom
Uncorrected Energy
-10.6515
eV/atom
Volume/atom
13.20
ų
c/a Ratio
-

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
96.447
GPa
GVRH
44.756
GPa
Young's Modulus E
116.281
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.155
Vickers Hardness Est.
4.528
GPa
Ductility
Brittle
Anisotropy
2.742
Lame λ
66.610
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 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
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.948%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9809
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.480
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.7420
Homogeneous Poisson ν
0.2990
Debye Temperature
510.7
K
Sound Velocity
3,183.2
m/s
Homogeneity
0.2990

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5938
Reference Citation

The crystal structure and related material properties of SrCu2O3 were obtained from the Materials Project database (MP-ID: mp-5938, 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_SrCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06106198
_cell_length_b   6.06106198
_cell_length_c   3.50991446
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.11412466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2O3
_chemical_formula_sum   'Sr1 Cu2 O3'
_cell_volume   79.18200084
_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  -0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.66521986  0.33478014  -0.00000000  1.0
  Cu  Cu2  1  0.33478014  0.66521986  0.00000000  1.0
  O  O3  1  0.17026452  0.82973548  -0.00000000  1.0
  O  O4  1  0.82973548  0.17026452  -0.00000000  1.0
  O  O5  1  0.50000000  0.50000000  0.00000000  1.0
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