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SrCu2O3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3255 · Space group: Pmmn (#59)

Basic Information

Formula
SrCu2O3
MP-ID
mp-3255
Elements
3
Sites
12
Density
5.4988
g/cm³
Volume
158.67
ų
Cell a
3.5144
Å
Cell b
3.9364
Å
Cell c
11.4696
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
15.45 5.7348 3.0 (0,0,2)
23.90 3.7232 1.5 (0,1,1)
25.34 3.5144 25.2 (1,0,0)
29.82 2.9965 74.8 (1,0,2)
32.65 2.7425 74.6 (0,1,3)
35.11 2.5557 100.0 (1,1,1)
40.61 2.2217 33.2 (1,0,4)
46.12 1.9682 33.2 (0,2,0)
47.57 1.9116 29.9 (0,0,6)
52.05 1.7572 22.2 (2,0,0)
53.05 1.7263 25.6 (1,1,5)
53.35 1.7172 4.7 (1,2,0)
54.66 1.6793 4.2 (1,0,6)
55.89 1.6451 24.1 (1,2,2)
62.81 1.4795 23.3 (2,1,3)
63.11 1.4732 17.3 (1,2,4)
67.40 1.3895 15.8 (1,1,7)
68.42 1.3713 18.1 (0,2,6)
71.01 1.3275 5.4 (1,0,8)
72.05 1.3108 15.2 (2,2,0)
73.16 1.2937 14.5 (2,0,6)
74.24 1.2775 2.5 (1,2,6)
76.80 1.2411 6.6 (0,3,3)
78.21 1.2222 9.0 (1,3,1)
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Energy Properties

Formation Energy/atom
-1.68252
eV/atom
Energy/atom
-5.80498
eV/atom
Energy above Hull
0.0169
eV/atom
Uncorrected Energy
-10.6518
eV/atom
Volume/atom
13.22
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
96.392
GPa
GVRH
42.367
GPa
Young's Modulus E
110.859
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.275
Vickers Hardness Est.
3.841
GPa
Ductility
Brittle
Anisotropy
2.601
Lame λ
68.147
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
2.6010
Homogeneous Poisson ν
0.3080
Debye Temperature
497.6
K
Sound Velocity
3,103.7
m/s
Homogeneity
0.3080

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3255
Reference Citation

The crystal structure and related material properties of SrCu2O3 were obtained from the Materials Project database (MP-ID: mp-3255, 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   3.51435240
_cell_length_b   3.93636032
_cell_length_c   11.46958533
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2O3
_chemical_formula_sum   'Sr2 Cu4 O6'
_cell_volume   158.66746022
_cell_formula_units_Z   2
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  0.49047807  0.50000000  0.50000000  1.0
  Sr  Sr1  1  0.50952193  0.00000000  -0.00000000  1.0
  Cu  Cu2  1  0.00780349  0.50000000  0.83495478  1.0
  Cu  Cu3  1  0.99219651  -0.00000000  0.66504522  1.0
  Cu  Cu4  1  0.00780349  0.50000000  0.16504522  1.0
  Cu  Cu5  1  0.99219651  0.00000000  0.33495478  1.0
  O  O6  1  0.98541198  0.00000000  0.50000000  1.0
  O  O7  1  0.01458802  0.50000000  -0.00000000  1.0
  O  O8  1  0.99299346  0.50000000  0.32953961  1.0
  O  O9  1  0.99299346  0.50000000  0.67046039  1.0
  O  O10  1  0.00700654  -0.00000000  0.82953961  1.0
  O  O11  1  0.00700654  -0.00000000  0.17046039  1.0
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